--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: Dipoles152 references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" text: "Benchmark CCSD(T)/CBS dipole moments in fixed equilibrium geometries" method_energy: | All electron, unrestricted composite CCSD(T)/CBS dipole moments calculated as HF/aug-cc-pCV5Z + dCCSD(T) extrapolated from: aug-cc-pCV5Z and aug-cc-pCVQZ for smaller systems aug-cc-pCVQZ and aug-cc-pCVTZ for larger ones method_geometry: | NIST Computational Chemistry Database for most molecules, MP2/cc-pVTZ for BH2F and BH2Cl, taken from NCCE31 and TA13 data sets for non-covalent complexes # Test for cuby: # The dat set was tested at B-LYP/def2-QZVP level, the results agree well # with published data for B-LYP/aug-pc-4 groups_by: by spin treatment (spin-polarized group includes also singlet systems with broken spin symmetry) groups: - spin-restricted - spin-polarized unit: "Debye" global_setup: job: dipole geometry_setup_from_file: yes # use charge/multiplicity from geomtry files #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: 01 AlF shortname: 01_AlF geometry: dipoles152:AlF reference_value: 1.4729 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 02 BF shortname: 02_BF geometry: dipoles152:BF reference_value: 0.8194 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 03 BH2Cl shortname: 03_BH2Cl geometry: dipoles152:BH2Cl reference_value: 0.6838 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 04 BH2F shortname: 04_BH2F geometry: dipoles152:BH2F reference_value: 0.8269 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 05 BHCl2 shortname: 05_BHCl2 geometry: dipoles152:BHCl2 reference_value: 0.6684 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 06 BHF2 shortname: 06_BHF2 geometry: dipoles152:BHF2 reference_value: 0.9578 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 07 CH2BH shortname: 07_CH2BH geometry: dipoles152:CH2BH reference_value: 0.6238 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 08 CH2BOH shortname: 08_CH2BOH geometry: dipoles152:CH2BOH reference_value: 2.2558 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 09 CH3BH2 shortname: 09_CH3BH2 geometry: dipoles152:CH3BH2 reference_value: 0.5751 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 10 CH3BO shortname: 10_CH3BO geometry: dipoles152:CH3BO reference_value: 3.6779 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 11 CH3Cl shortname: 11_CH3Cl geometry: dipoles152:CH3Cl reference_value: 1.8981 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 12 CH3F shortname: 12_CH3F geometry: dipoles152:CH3F reference_value: 1.8083 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 13 CH3Li shortname: 13_CH3Li geometry: dipoles152:CH3Li reference_value: 5.8304 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 14 CH3NH2 shortname: 14_CH3NH2 geometry: dipoles152:CH3NH2 reference_value: 1.3876 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 15 CH3OH shortname: 15_CH3OH geometry: dipoles152:CH3OH reference_value: 1.7091 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 16 CH3SH shortname: 16_CH3SH geometry: dipoles152:CH3SH reference_value: 1.5906 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 17 ClCN shortname: 17_ClCN geometry: dipoles152:ClCN reference_value: 2.8496 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 18 ClF shortname: 18_ClF geometry: dipoles152:ClF reference_value: 0.8802 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 19 CO shortname: 19_CO geometry: dipoles152:CO reference_value: 0.1172 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 20 CS shortname: 20_CS geometry: dipoles152:CS reference_value: 1.9692 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 21 CSO shortname: 21_CSO geometry: dipoles152:CSO reference_value: 0.7327 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 22 FCN shortname: 22_FCN geometry: dipoles152:FCN reference_value: 2.1756 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 23 FNO shortname: 23_FNO geometry: dipoles152:FNO reference_value: 1.6971 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 24 H2O shortname: 24_H2O geometry: dipoles152:H2O reference_value: 1.8601 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 25 H2O-H2O shortname: 25_H2O-H2O geometry: dipoles152:H2O-H2O reference_value: 2.7303 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 26 H2O-NH3 shortname: 26_H2O-NH3 geometry: dipoles152:H2O-NH3 reference_value: 3.5004 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 27 H2S-H2S shortname: 27_H2S-H2S geometry: dipoles152:H2S-H2S reference_value: 0.9181 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 28 H2S-HCl shortname: 28_H2S-HCl geometry: dipoles152:H2S-HCl reference_value: 2.1328 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 29 HBH2BH shortname: 29_HBH2BH geometry: dipoles152:HBH2BH reference_value: 0.8429 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 30 HBO shortname: 30_HBO geometry: dipoles152:HBO reference_value: 2.7322 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 31 HBS shortname: 31_HBS geometry: dipoles152:HBS reference_value: 1.3753 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 32 HCCCl shortname: 32_HCCCl geometry: dipoles152:HCCCl reference_value: 0.5009 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 33 HCCF shortname: 33_HCCF geometry: dipoles152:HCCF reference_value: 0.7452 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 34 HCHO shortname: 34_HCHO geometry: dipoles152:HCHO reference_value: 2.3927 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 35 HCl shortname: 35_HCl geometry: dipoles152:HCl reference_value: 1.1055 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 36 HCl-HCl shortname: 36_HCl-HCl geometry: dipoles152:HCl-HCl reference_value: 1.7766 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 37 HCN shortname: 37_HCN geometry: dipoles152:HCN reference_value: 3.0065 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 38 HCNO shortname: 38_HCNO geometry: dipoles152:HCNO reference_value: 2.956 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 39 HCOF shortname: 39_HCOF geometry: dipoles152:HCOF reference_value: 2.1169 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 40 HCONH2 shortname: 40_HCONH2 geometry: dipoles152:HCONH2 reference_value: 3.9152 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 41 HCOOH shortname: 41_HCOOH geometry: dipoles152:HCOOH reference_value: 1.3835 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 42 HF shortname: 42_HF geometry: dipoles152:HF reference_value: 1.8059 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 43 HF-HF shortname: 43_HF-HF geometry: dipoles152:HF-HF reference_value: 3.3991 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 44 HN3 shortname: 44_HN3 geometry: dipoles152:HN3 reference_value: 1.6603 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 45 HNC shortname: 45_HNC geometry: dipoles152:HNC reference_value: 3.0818 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 46 HNCO shortname: 46_HNCO geometry: dipoles152:HNCO reference_value: 2.0639 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 47 HOCl shortname: 47_HOCl geometry: dipoles152:HOCl reference_value: 1.5216 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 48 HOCN shortname: 48_HOCN geometry: dipoles152:HOCN reference_value: 3.7998 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 49 HOOH shortname: 49_HOOH geometry: dipoles152:HOOH reference_value: 1.5732 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 50 LiBH4 shortname: 50_LiBH4 geometry: dipoles152:LiBH4 reference_value: 6.1281 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 51 LiCl shortname: 51_LiCl geometry: dipoles152:LiCl reference_value: 7.096 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 52 LiCN shortname: 52_LiCN geometry: dipoles152:LiCN reference_value: 6.9851 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 53 LiF shortname: 53_LiF geometry: dipoles152:LiF reference_value: 6.2879 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 54 LiH shortname: 54_LiH geometry: dipoles152:LiH reference_value: 5.8286 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 55 LiOH shortname: 55_LiOH geometry: dipoles152:LiOH reference_value: 4.5664 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 56 N2H4 shortname: 56_N2H4 geometry: dipoles152:N2H4 reference_value: 2.7179 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 57 NaCl shortname: 57_NaCl geometry: dipoles152:NaCl reference_value: 9.0066 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 58 NaCN shortname: 58_NaCN geometry: dipoles152:NaCN reference_value: 8.8903 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 59 NaF shortname: 59_NaF geometry: dipoles152:NaF reference_value: 8.1339 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 60 NaH shortname: 60_NaH geometry: dipoles152:NaH reference_value: 6.3966 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 61 NaOH shortname: 61_NaOH geometry: dipoles152:NaOH reference_value: 6.769 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 62 NH2Cl shortname: 62_NH2Cl geometry: dipoles152:NH2Cl reference_value: 1.9468 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 63 NH2F shortname: 63_NH2F geometry: dipoles152:NH2F reference_value: 2.2688 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 64 NH2OH shortname: 64_NH2OH geometry: dipoles152:NH2OH reference_value: 0.7044 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 65 NH3 shortname: 65_NH3 geometry: dipoles152:NH3 reference_value: 1.5289 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 66 NH3-BH3 shortname: 66_NH3-BH3 geometry: dipoles152:NH3-BH3 reference_value: 5.281 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 67 NH3-NH3 shortname: 67_NH3-NH3 geometry: dipoles152:NH3-NH3 reference_value: 2.1345 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 68 NH3O shortname: 68_NH3O geometry: dipoles152:NH3O reference_value: 5.3942 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 69 OCl2 shortname: 69_OCl2 geometry: dipoles152:OCl2 reference_value: 0.5625 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 70 P2H4 shortname: 70_P2H4 geometry: dipoles152:P2H4 reference_value: 0.9979 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 71 PH2OH shortname: 71_PH2OH geometry: dipoles152:PH2OH reference_value: 0.6836 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 72 PH3 shortname: 72_PH3 geometry: dipoles152:PH3 reference_value: 0.6069 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 73 PH3O shortname: 73_PH3O geometry: dipoles152:PH3O reference_value: 3.7704 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 74 S2H2 shortname: 74_S2H2 geometry: dipoles152:S2H2 reference_value: 1.1425 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 75 SCl2 shortname: 75_SCl2 geometry: dipoles152:SCl2 reference_value: 0.3891 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 76 SF2 shortname: 76_SF2 geometry: dipoles152:SF2 reference_value: 1.0555 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 77 SH2 shortname: 77_SH2 geometry: dipoles152:SH2 reference_value: 0.9939 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 78 SiH3Cl shortname: 78_SiH3Cl geometry: dipoles152:SiH3Cl reference_value: 1.3645 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 79 SiH3F shortname: 79_SiH3F geometry: dipoles152:SiH3F reference_value: 1.3123 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 80 SiO shortname: 80_SiO geometry: dipoles152:SiO reference_value: 3.1123 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 81 SO2 shortname: 81_SO2 geometry: dipoles152:SO2 reference_value: 1.6286 group: spin-restricted tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 82 AlH2 shortname: 82_AlH2 geometry: dipoles152:AlH2 reference_value: 0.4011 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 83 BeH shortname: 83_BeH geometry: dipoles152:BeH reference_value: 0.2319 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 84 BH shortname: 84_BH geometry: dipoles152:BH reference_value: 1.4103 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 85 BH2 shortname: 85_BH2 geometry: dipoles152:BH2 reference_value: 0.5004 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 86 BN shortname: 86_BN geometry: dipoles152:BN reference_value: 2.0366 group: spin-polarized setup: spin_restricted: uhf tags: "triplet" - !ruby/object:ProtocolDataset::DataSetItem name: 87 BO shortname: 87_BO geometry: dipoles152:BO reference_value: 2.3171 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 88 BS shortname: 88_BS geometry: dipoles152:BS reference_value: 0.7834 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 89 C2H shortname: 89_C2H geometry: dipoles152:C2H reference_value: 0.7601 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 90 C2H3 shortname: 90_C2H3 geometry: dipoles152:C2H3 reference_value: 0.6867 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 91 C2H5 shortname: 91_C2H5 geometry: dipoles152:C2H5 reference_value: 0.314 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 92 CF shortname: 92_CF geometry: dipoles152:CF reference_value: 0.6793 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 93 CF2 shortname: 93_CF2 geometry: dipoles152:CF2 reference_value: 0.5402 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 94 CH shortname: 94_CH geometry: dipoles152:CH reference_value: 1.4328 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 95 CH2F shortname: 95_CH2F geometry: dipoles152:CH2F reference_value: 1.3796 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 96 CH2NH shortname: 96_CH2NH geometry: dipoles152:CH2NH reference_value: 2.0673 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 97 CH2PH shortname: 97_CH2PH geometry: dipoles152:CH2PH reference_value: 0.8748 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 98 CH2-singlet shortname: 98_CH2-singlet geometry: dipoles152:CH2-singlet reference_value: 1.4942 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 99 CH2-triplet shortname: 99_CH2-triplet geometry: dipoles152:CH2-triplet reference_value: 0.5862 group: spin-polarized setup: spin_restricted: uhf tags: "triplet" - !ruby/object:ProtocolDataset::DataSetItem name: 100 CH3O shortname: 100_CH3O geometry: dipoles152:CH3O reference_value: 2.0368 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 101 ClO2 shortname: 101_ClO2 geometry: dipoles152:ClO2 reference_value: 1.8627 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 102 CN shortname: 102_CN geometry: dipoles152:CN reference_value: 1.4318 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 103 FCO shortname: 103_FCO geometry: dipoles152:FCO reference_value: 0.7678 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 104 FH-BH2 shortname: 104_FH-BH2 geometry: dipoles152:FH-BH2 reference_value: 2.973 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 105 FH-NH2 shortname: 105_FH-NH2 geometry: dipoles152:FH-NH2 reference_value: 4.6265 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 106 FH-OH shortname: 106_FH-OH geometry: dipoles152:FH-OH reference_value: 3.3808 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 107 H2CN shortname: 107_H2CN geometry: dipoles152:H2CN reference_value: 2.4939 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 108 H2O-Al shortname: 108_H2O-Al geometry: dipoles152:H2O-Al reference_value: 4.3573 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 109 H2O-Cl shortname: 109_H2O-Cl geometry: dipoles152:H2O-Cl reference_value: 2.2383 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 110 H2O-F shortname: 110_H2O-F geometry: dipoles152:H2O-F reference_value: 2.1875 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 111 H2O-Li shortname: 111_H2O-Li geometry: dipoles152:H2O-Li reference_value: 3.6184 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 112 HCHS shortname: 112_HCHS geometry: dipoles152:HCHS reference_value: 1.7588 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 113 HCO shortname: 113_HCO geometry: dipoles152:HCO reference_value: 1.6912 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 114 HCP shortname: 114_HCP geometry: dipoles152:HCP reference_value: 0.3542 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 115 HNO shortname: 115_HNO geometry: dipoles152:HNO reference_value: 1.6536 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 116 HNO2 shortname: 116_HNO2 geometry: dipoles152:HNO2 reference_value: 1.9345 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 117 HNS shortname: 117_HNS geometry: dipoles152:HNS reference_value: 1.4062 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 118 HO2 shortname: 118_HO2 geometry: dipoles152:HO2 reference_value: 2.1659 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 119 HOF shortname: 119_HOF geometry: dipoles152:HOF reference_value: 1.9168 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 120 HPO shortname: 120_HPO geometry: dipoles152:HPO reference_value: 2.6291 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 121 LiN shortname: 121_LiN geometry: dipoles152:LiN reference_value: 7.0558 group: spin-polarized setup: spin_restricted: uhf tags: "triplet" - !ruby/object:ProtocolDataset::DataSetItem name: 122 N2H2 shortname: 122_N2H2 geometry: dipoles152:N2H2 reference_value: 2.8771 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 123 NaLi shortname: 123_NaLi geometry: dipoles152:NaLi reference_value: 0.4837 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 124 NCl shortname: 124_NCl geometry: dipoles152:NCl reference_value: 1.1279 group: spin-polarized setup: spin_restricted: uhf tags: "triplet" - !ruby/object:ProtocolDataset::DataSetItem name: 125 NCO shortname: 125_NCO geometry: dipoles152:NCO reference_value: 0.7935 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 126 NF shortname: 126_NF geometry: dipoles152:NF reference_value: 0.0671 group: spin-polarized setup: spin_restricted: uhf tags: "triplet" - !ruby/object:ProtocolDataset::DataSetItem name: 127 NF2 shortname: 127_NF2 geometry: dipoles152:NF2 reference_value: 0.1904 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 128 NH shortname: 128_NH geometry: dipoles152:NH reference_value: 1.5433 group: spin-polarized setup: spin_restricted: uhf tags: "triplet" - !ruby/object:ProtocolDataset::DataSetItem name: 129 NH2 shortname: 129_NH2 geometry: dipoles152:NH2 reference_value: 1.7853 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 130 NO shortname: 130_NO geometry: dipoles152:NO reference_value: 0.1271 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 131 NO2 shortname: 131_NO2 geometry: dipoles152:NO2 reference_value: 0.335 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 132 NOCl shortname: 132_NOCl geometry: dipoles152:NOCl reference_value: 2.0773 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 133 NP shortname: 133_NP geometry: dipoles152:NP reference_value: 2.8713 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 134 NS shortname: 134_NS geometry: dipoles152:NS reference_value: 1.8237 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 135 O3 shortname: 135_O3 geometry: dipoles152:O3 reference_value: 0.5666 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 136 OCl shortname: 136_OCl geometry: dipoles152:OCl reference_value: 1.279 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 137 OF shortname: 137_OF geometry: dipoles152:OF reference_value: 0.0205 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 138 OF2 shortname: 138_OF2 geometry: dipoles152:OF2 reference_value: 0.3252 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 139 OH shortname: 139_OH geometry: dipoles152:OH reference_value: 1.655 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 140 PCl shortname: 140_PCl geometry: dipoles152:PCl reference_value: 0.5657 group: spin-polarized setup: spin_restricted: uhf tags: "triplet" - !ruby/object:ProtocolDataset::DataSetItem name: 141 PF shortname: 141_PF geometry: dipoles152:PF reference_value: 0.8104 group: spin-polarized setup: spin_restricted: uhf tags: "triplet" - !ruby/object:ProtocolDataset::DataSetItem name: 142 PH shortname: 142_PH geometry: dipoles152:PH reference_value: 0.4375 group: spin-polarized setup: spin_restricted: uhf tags: "triplet" - !ruby/object:ProtocolDataset::DataSetItem name: 143 PH2 shortname: 143_PH2 geometry: dipoles152:PH2 reference_value: 0.5472 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 144 PO shortname: 144_PO geometry: dipoles152:PO reference_value: 1.9617 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 145 PO2 shortname: 145_PO2 geometry: dipoles152:PO2 reference_value: 1.4426 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 146 PPO shortname: 146_PPO geometry: dipoles152:PPO reference_value: 1.8812 group: spin-polarized setup: spin_restricted: uhf tags: "singlet" - !ruby/object:ProtocolDataset::DataSetItem name: 147 PS shortname: 147_PS geometry: dipoles152:PS reference_value: 0.6825 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 148 SCl shortname: 148_SCl geometry: dipoles152:SCl reference_value: 0.069 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 149 SF shortname: 149_SF geometry: dipoles152:SF reference_value: 0.8139 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 150 SH shortname: 150_SH geometry: dipoles152:SH reference_value: 0.7727 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 151 SiH shortname: 151_SiH geometry: dipoles152:SiH reference_value: 0.1138 group: spin-polarized setup: spin_restricted: uhf tags: "doublet" - !ruby/object:ProtocolDataset::DataSetItem name: 152 SO-trip shortname: 152_SO-trip geometry: dipoles152:SO-trip reference_value: 1.5606 group: spin-polarized setup: spin_restricted: uhf tags: "triplet" #=============================================================================== # Alternative data #=============================================================================== alternative_reference: # Newly calculated data (J. Rezac) "B-LYP/def2-QZVP": !ruby/object:ProtocolDataset::DataSetReference method_energy: "B-LYP/def2-QZVP, Turbomole, RI-DFT, grid m5" values: [ 1.446, 1.013, 0.446, 0.635, 0.494, 0.794, 0.516, 2.276, 0.689, 3.624, 1.812, 1.685, 5.381, 1.324, 1.630, 1.546, 2.985, 0.803, 0.183, 2.003, 0.802, 2.303, 1.463, 1.870, 2.793, 3.571, 1.029, 2.289, 0.830, 2.603, 1.221, 0.237, 0.488, 2.235, 1.099, 1.850, 2.948, 2.457, 2.015, 3.856, 1.420, 1.791, 3.414, 1.780, 3.035, 2.000, 1.531, 3.898, 1.573, 5.956, 6.759, 6.782, 5.998, 5.588, 4.214, 2.680, 8.368, 8.526, 7.605, 5.648, 6.323, 1.944, 2.220, 0.660, 1.519, 5.268, 2.185, 5.070, 0.529, 0.903, 0.742, 0.546, 3.506, 1.091, 0.341, 0.917, 0.977, 1.214, 1.185, 2.971, 1.577, 0.429, 0.302, 1.511, 0.483, 1.864, 2.223, 0.668, 0.762, 0.721, 0.371, 0.889, 0.731, 1.448, 1.198, 1.948, 0.839, 1.790, 0.610, 2.155, 1.765, 1.113, 0.765, 2.998, 4.603, 2.975, 2.467, 4.272, 3.160, 3.209, 2.152, 1.639, 1.582, 0.323, 1.550, 1.915, 1.395, 2.259, 1.879, 2.316, 6.067, 2.786, 0.068, 1.349, 0.859, 0.289, 0.053, 1.518, 1.783, 0.188, 0.275, 1.670, 2.780, 1.851, 0.623, 1.432, 0.175, 0.292, 1.648, 0.330, 0.665, 0.392, 0.491, 1.882, 1.288, 1.750, 0.531, 0.175, 0.638, 0.757, 0.046, 1.445 ] "B3-LYP/def2-QZVP": !ruby/object:ProtocolDataset::DataSetReference method_energy: "B3-LYP/def2-QZVP, Turbomole, RI-DFT, grid m5" values: [ 1.475, 0.953, 0.572, 0.748, 0.587, 0.889, 0.611, 2.301, 0.644, 3.782, 1.874, 1.768, 5.601, 1.362, 1.688, 1.582, 3.009, 0.885, 0.087, 1.952, 0.838, 2.292, 1.577, 1.915, 2.817, 3.603, 1.000, 2.269, 0.833, 2.776, 1.392, 0.332, 0.614, 2.386, 1.132, 1.857, 3.030, 2.747, 2.127, 3.974, 1.461, 1.833, 3.460, 1.736, 3.004, 2.067, 1.560, 3.928, 1.611, 6.019, 6.900, 6.879, 6.122, 5.709, 4.334, 2.738, 8.658, 8.715, 7.891, 6.018, 6.494, 1.984, 2.299, 0.702, 1.559, 5.297, 2.201, 5.261, 0.584, 0.955, 0.739, 0.578, 3.710, 1.137, 0.383, 1.043, 1.013, 1.289, 1.267, 3.180, 1.688, 0.440, 0.298, 1.560, 0.488, 2.115, 2.409, 0.839, 0.758, 0.705, 0.336, 0.768, 0.633, 1.488, 1.320, 2.025, 0.863, 1.829, 0.613, 2.100, 1.869, 1.363, 0.837, 3.038, 4.696, 3.140, 2.494, 4.374, 2.811, 2.857, 2.679, 1.729, 1.717, 0.317, 1.670, 1.981, 1.431, 2.218, 1.944, 2.497, 6.312, 2.870, 0.038, 1.220, 0.802, 0.130, 0.166, 1.557, 1.826, 0.101, 0.346, 1.793, 2.911, 1.861, 0.653, 1.357, 0.008, 0.333, 1.687, 0.471, 0.786, 0.422, 0.525, 2.059, 1.428, 1.913, 0.651, 0.036, 0.785, 0.788, 0.079, 1.559 ] # The following data were taken from the SI of the paper "HF": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.301 mue: 0.227 mse: 0.137 values: [ 1.324, 0.847, 0.923, 1.013, 0.864, 1.115, 0.904, 2.407, 0.513, 4.286, 2.046, 1.954, 5.984, 1.443, 1.806, 1.697, 3.112, 1.108, -0.265, 1.634, 0.842, 2.337, 1.825, 1.981, 2.839, 3.618, 0.917, 2.166, 0.792, 3.336, 2.012, 0.575, 0.889, 2.837, 1.179, 1.842, 3.292, 3.565, 2.477, 4.267, 1.641, 1.921, 3.562, 1.596, 2.828, 2.230, 1.614, 4.074, 1.678, 6.209, 7.265, 7.105, 6.453, 6.002, 4.676, 2.831, 9.226, 9.067, 8.327, 6.990, 6.845, 2.090, 2.506, 0.806, 1.618, 5.365, 2.212, 5.563, 0.710, 1.114, 0.708, 0.655, 4.231, 1.232, 0.475, 1.292, 1.067, 1.446, 1.411, 3.729, 2.004, 0.424, 0.275, 1.232, 0.493, 2.806, 2.903, 1.357, 0.719, 0.609, 0.233, 0.434, 0.207, 1.375, 1.626, 2.236, 1.149, 1.293, 0.567, 1.959, 2.176, 2.181, 1.283, 3.026, 4.784, 3.513, 2.476, 4.744, 2.131, 1.949, 5.059, 1.903, 2.218, 0.675, 1.802, 2.045, 1.472, 1.955, 2.114, 2.461, 7.359, 3.015, 0.786, 0.718, 0.808, -0.318, 0.487, 1.633, 1.884, -0.246, 0.661, 1.478, 2.464, 1.542, 0.060, 0.809, 0.415, 0.418, 1.757, 0.818, 0.996, 0.513, 0.612, 2.577, 1.948, 2.412, 0.743, 0.383, 1.114, 0.840, 0.227, 1.881 ] "MP2": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.704 mue: 0.209 mse: 0.152 values: [ 1.461, 0.953, 0.696, 0.825, 0.659, 0.947, 0.740, 2.354, 0.570, 3.613, 1.908, 1.816, 5.861, 1.404, 1.727, 1.602, 2.878, 0.883, 0.271, 2.253, 0.695, 2.206, 1.859, 1.871, 2.744, 3.518, 0.931, 2.162, 0.843, 2.671, 1.352, 0.469, 0.712, 2.383, 1.124, 1.800, 3.043, 3.396, 2.099, 3.883, 1.351, 1.815, 3.415, 1.689, 3.248, 2.014, 1.522, 3.816, 1.587, 6.143, 7.103, 7.033, 6.282, 5.909, 4.548, 2.755, 9.005, 8.931, 8.139, 6.647, 6.764, 1.942, 2.280, 0.713, 1.540, 5.280, 2.147, 5.478, 0.580, 1.000, 0.679, 0.603, 3.739, 1.158, 0.392, 1.053, 1.008, 1.356, 1.298, 3.024, 1.544, 0.433, 0.263, 1.557, 0.501, 2.697, 2.493, 1.184, 0.750, 0.675, 0.307, 0.729, 1.141, 1.553, 1.407, 3.051, 0.718, 1.402, 0.590, 1.997, 8.712, 2.324, 0.786, 2.985, 4.662, 3.406, 2.744, 4.372, 2.168, 1.945, 3.965, 2.264, 1.646, 0.437, 2.300, 3.506, 1.428, 2.120, 2.810, 6.302, 7.148, 2.940, 0.159, 1.053, 0.435, 0.001, 0.226, 1.584, 1.817, -0.366, 0.222, 3.612, 4.135, 2.073, 0.406, 1.203, 0.229, 0.773, 1.682, 0.626, 0.819, 0.452, 0.557, 1.893, 1.463, 0.752, 1.819, 0.128, 0.835, 0.789, 0.364, 1.692 ] "CCSD": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.063 mue: 0.046 mse: 0.034 values: [ 1.474, 0.795, 0.751, 0.875, 0.721, 0.998, 0.677, 2.272, 0.556, 3.795, 1.921, 1.841, 5.868, 1.404, 1.734, 1.600, 2.874, 0.938, 0.055, 1.924, 0.730, 2.176, 1.737, 1.883, 2.748, 3.522, 0.912, 2.131, 0.843, 2.851, 1.511, 0.537, 0.804, 2.470, 1.118, 1.785, 3.049, 3.194, 2.178, 3.974, 1.414, 1.824, 3.422, 1.616, 3.050, 2.099, 1.534, 3.815, 1.593, 6.144, 7.138, 7.020, 6.323, 5.834, 4.594, 2.746, 9.064, 8.937, 8.179, 6.457, 6.788, 1.960, 2.305, 0.723, 1.549, 5.293, 2.150, 5.456, 0.614, 1.015, 0.697, 0.614, 3.887, 1.159, 0.419, 1.126, 1.006, 1.403, 1.344, 3.312, 1.730, 0.409, 0.236, 1.453, 0.502, 2.200, 2.431, 0.902, 0.759, 0.679, 0.301, 0.614, 0.502, 1.461, 1.430, 2.104, 0.870, 1.485, 0.589, 2.035, 1.942, 1.603, 0.838, 2.984, 4.651, 3.399, 2.508, 4.414, 2.200, 2.110, 3.812, 1.811, 1.772, 0.316, 1.708, 1.949, 1.407, 2.139, 1.946, 2.711, 7.134, 2.912, 0.555, 1.066, 0.789, 0.002, 0.238, 1.557, 1.805, 0.100, 0.399, 2.100, 2.977, 1.829, 0.468, 1.235, 0.074, 0.335, 1.671, 0.650, 0.873, 0.446, 0.555, 2.122, 1.558, 2.021, 0.811, 0.155, 0.896, 0.784, 0.135, 1.637 ] "RHF": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.319 mue: 0.238 mse: 0.176 values: [ 1.324, 0.847, 0.923, 1.013, 0.864, 1.115, 0.904, 2.407, 0.513, 4.286, 2.046, 1.954, 5.984, 1.443, 1.806, 1.697, 3.112, 1.108, -0.265, 1.634, 0.842, 2.337, 1.825, 1.981, 2.839, 3.618, 0.917, 2.166, 0.792, 3.336, 2.012, 0.575, 0.889, 2.837, 1.179, 1.842, 3.292, 3.565, 2.477, 4.267, 1.641, 1.921, 3.562, 1.596, 2.828, 2.230, 1.614, 4.074, 1.678, 6.209, 7.265, 7.105, 6.453, 6.002, 4.676, 2.831, 9.226, 9.067, 8.327, 6.990, 6.845, 2.090, 2.506, 0.806, 1.618, 5.365, 2.212, 5.563, 0.710, 1.114, 0.708, 0.655, 4.231, 1.232, 0.475, 1.292, 1.067, 1.446, 1.411, 3.729, 2.004, 0.431, 0.276, 1.741, 0.503, 2.894, 3.013, 1.550, 0.740, 0.628, 0.242, 0.436, 0.348, 1.572, 1.627, 2.242, 1.013, 1.890, 0.567, 1.943, 2.200, 2.303, 1.370, 3.034, 4.778, 3.512, 2.546, 4.759, 2.124, 1.941, 5.059, 2.137, 2.286, 0.345, 1.941, 2.175, 1.472, 1.928, 2.141, 3.019, 7.379, 3.017, 0.668, 0.606, 0.472, 0.363, 0.498, 1.611, 1.880, -0.301, 0.745, 2.005, 3.279, 1.605, 0.788, 0.735, 0.449, 0.428, 1.757, 0.822, 0.992, 0.503, 0.614, 2.575, 2.108, 2.274, 1.152, 0.387, 1.107, 0.841, 0.237, 2.244 ] "RMP2": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.119 mue: 0.068 mse: 0.013 values: [ 1.461, 0.953, 0.696, 0.825, 0.659, 0.947, 0.740, 2.354, 0.570, 3.613, 1.908, 1.816, 5.861, 1.404, 1.727, 1.602, 2.878, 0.883, 0.271, 2.253, 0.695, 2.206, 1.859, 1.871, 2.744, 3.518, 0.931, 2.162, 0.843, 2.671, 1.352, 0.469, 0.712, 2.383, 1.124, 1.800, 3.043, 3.396, 2.099, 3.883, 1.351, 1.815, 3.415, 1.689, 3.248, 2.014, 1.522, 3.816, 1.587, 6.143, 7.103, 7.033, 6.282, 5.909, 4.548, 2.755, 9.005, 8.931, 8.139, 6.647, 6.764, 1.942, 2.280, 0.713, 1.540, 5.280, 2.147, 5.478, 0.580, 1.000, 0.679, 0.603, 3.739, 1.158, 0.392, 1.053, 1.008, 1.356, 1.298, 3.024, 1.544, 0.420, 0.254, 1.623, 0.501, 2.217, 2.293, 0.781, 0.760, 0.689, 0.309, 0.730, 0.599, 1.516, 1.404, 2.070, 0.850, 1.823, 0.588, 1.995, 1.676, 1.625, 0.669, 2.985, 4.658, 3.404, 2.514, 4.350, 2.159, 1.919, 3.965, 1.666, 1.604, 0.468, 1.642, 1.788, 1.414, 2.100, 1.879, 2.364, 7.170, 2.923, 0.274, 1.063, 0.853, 0.008, 0.212, 1.578, 1.814, 0.375, 0.090, 2.398, 2.703, 2.416, 0.480, 1.161, 0.144, 0.316, 1.680, 0.635, 0.822, 0.440, 0.546, 1.859, 1.284, 1.777, 0.462, 0.130, 0.836, 0.785, 0.104, 1.120 ] "Slater": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.331 mue: 0.196 mse: -0.100 values: [ 1.348, 1.120, 0.371, 0.556, 0.449, 0.745, 0.451, 2.315, 0.808, 3.663, 1.851, 1.616, 5.186, 1.357, 1.615, 1.636, 3.026, 0.686, 0.282, 2.114, 0.734, 2.406, 1.445, 1.826, 2.796, 3.593, 1.102, 2.359, 0.912, 2.565, 1.172, 0.217, 0.396, 2.207, 1.092, 1.887, 2.991, 2.363, 1.991, 3.822, 1.390, 1.769, 3.418, 1.810, 3.180, 1.986, 1.525, 3.992, 1.547, 5.845, 6.733, 6.727, 6.034, 5.457, 4.247, 2.715, 8.307, 8.429, 7.626, 5.405, 6.413, 1.947, 2.155, 0.619, 1.503, 5.297, 2.209, 5.096, 0.455, 1.054, 0.629, 0.665, 3.497, 1.138, 0.265, 0.719, 1.004, 1.205, 1.158, 2.860, 1.472, 0.255, 0.161, 1.378, 0.544, 2.000, 2.180, 0.653, 0.708, 0.757, 0.447, 1.042, 0.849, 1.385, 1.106, 1.984, 0.960, 1.324, 0.594, 2.212, 1.668, 1.318, 0.774, 3.065, 4.643, 3.272, 2.531, 4.201, 3.209, 3.266, 2.206, 1.699, 1.551, 0.398, 1.517, 1.890, 1.354, 2.271, 1.833, 2.211, 4.747, 2.851, 0.097, 1.274, 0.927, 0.339, -0.023, 1.518, 1.762, 0.276, 0.294, 1.743, 2.747, 1.786, 0.654, 1.372, -0.253, 0.255, 1.623, 0.238, 0.496, 0.459, 0.593, 1.696, 1.260, 1.622, 0.429, -0.244, 0.469, 0.775, 0.169, 1.324 ] "SVWN5": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.270 mue: 0.159 mse: -0.058 values: [ 1.461, 1.044, 0.427, 0.641, 0.475, 0.807, 0.488, 2.275, 0.775, 3.708, 1.857, 1.687, 5.511, 1.363, 1.652, 1.602, 3.022, 0.767, 0.228, 2.094, 0.855, 2.330, 1.449, 1.856, 2.816, 3.628, 1.098, 2.379, 0.908, 2.624, 1.201, 0.265, 0.516, 2.284, 1.107, 1.895, 3.003, 2.485, 2.031, 3.906, 1.418, 1.795, 3.446, 1.821, 3.136, 2.032, 1.531, 3.958, 1.568, 5.910, 6.828, 6.805, 6.087, 5.610, 4.319, 2.728, 8.492, 8.561, 7.762, 5.671, 6.491, 1.948, 2.207, 0.654, 1.527, 5.279, 2.223, 5.155, 0.515, 1.019, 0.652, 0.650, 3.585, 1.139, 0.295, 0.844, 1.011, 1.263, 1.239, 2.984, 1.522, 0.341, 0.199, 1.595, 0.538, 1.850, 2.208, 0.613, 0.780, 0.780, 0.447, 0.960, 0.785, 1.475, 1.165, 2.002, 0.899, 1.458, 0.624, 2.303, 1.701, 1.137, 0.747, 3.144, 4.674, 3.226, 2.573, 4.193, 3.262, 3.349, 1.739, 1.666, 1.602, 0.346, 1.572, 1.946, 1.376, 2.307, 1.869, 2.322, 6.542, 2.873, -0.164, 1.374, 0.868, 0.340, -0.008, 1.531, 1.783, 0.245, 0.280, 1.633, 2.814, 1.861, 0.633, 1.457, -0.249, 0.265, 1.648, 0.280, 0.605, 0.447, 0.579, 1.824, 1.286, 1.794, 0.480, -0.225, 0.568, 0.781, 0.127, 1.404 ] "SPW92": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.270 mue: 0.159 mse: -0.058 values: [ 1.460, 1.045, 0.427, 0.640, 0.475, 0.806, 0.487, 2.276, 0.775, 3.707, 1.857, 1.686, 5.509, 1.362, 1.652, 1.602, 3.021, 0.767, 0.229, 2.094, 0.854, 2.331, 1.449, 1.855, 2.816, 3.627, 1.098, 2.379, 0.908, 2.624, 1.200, 0.264, 0.514, 2.283, 1.107, 1.895, 3.003, 2.483, 2.031, 3.905, 1.417, 1.795, 3.446, 1.821, 3.136, 2.032, 1.531, 3.958, 1.568, 5.909, 6.827, 6.804, 6.086, 5.609, 4.319, 2.728, 8.490, 8.560, 7.761, 5.670, 6.490, 1.948, 2.207, 0.654, 1.526, 5.279, 2.223, 5.154, 0.515, 1.019, 0.651, 0.651, 3.584, 1.139, 0.295, 0.843, 1.011, 1.262, 1.239, 2.983, 1.521, 0.340, 0.200, 1.595, 0.538, 1.851, 2.208, 0.614, 0.780, 0.780, 0.447, 0.961, 0.785, 1.475, 1.164, 2.001, 0.899, 1.460, 0.624, 2.303, 1.700, 1.133, 0.746, 3.143, 4.673, 3.224, 2.573, 4.193, 3.265, 3.349, 1.749, 1.666, 1.601, 0.346, 1.571, 1.946, 1.376, 2.307, 1.868, 2.321, 6.541, 2.873, -0.163, 1.375, 0.869, 0.342, -0.009, 1.531, 1.783, 0.246, 0.280, 1.634, 2.813, 1.860, 0.634, 1.456, -0.250, 0.265, 1.648, 0.277, 0.603, 0.447, 0.579, 1.822, 1.284, 1.792, 0.478, -0.227, 0.566, 0.781, 0.128, 1.401 ] "PBE": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.228 mue: 0.152 mse: -0.089 values: [ 1.374, 1.049, 0.438, 0.612, 0.482, 0.775, 0.509, 2.267, 0.726, 3.635, 1.820, 1.637, 5.487, 1.318, 1.595, 1.573, 2.953, 0.719, 0.224, 2.009, 0.763, 2.323, 1.465, 1.796, 2.727, 3.509, 1.032, 2.278, 0.861, 2.586, 1.227, 0.265, 0.463, 2.222, 1.068, 1.820, 2.943, 2.423, 1.987, 3.826, 1.417, 1.746, 3.355, 1.754, 3.065, 1.966, 1.498, 3.898, 1.521, 5.948, 6.844, 6.817, 6.094, 5.616, 4.377, 2.637, 8.490, 8.564, 7.724, 5.756, 6.552, 1.918, 2.147, 0.631, 1.475, 5.251, 2.144, 5.048, 0.466, 0.968, 0.661, 0.603, 3.476, 1.091, 0.300, 0.797, 0.966, 1.211, 1.174, 2.902, 1.485, 0.348, 0.244, 1.412, 0.510, 1.890, 2.184, 0.660, 0.763, 0.721, 0.381, 0.942, 0.762, 1.380, 1.153, 1.945, 0.899, 1.314, 0.590, 2.122, 1.670, 1.155, 0.757, 3.020, 4.564, 3.268, 2.467, 4.218, 3.119, 3.172, 2.398, 1.671, 1.554, 0.371, 1.498, 1.883, 1.328, 2.211, 1.820, 2.239, 6.549, 2.765, 0.215, 1.273, 0.862, 0.314, 0.032, 1.482, 1.721, 0.229, 0.275, 1.739, 2.721, 1.768, 0.638, 1.344, -0.194, 0.280, 1.594, 0.309, 0.572, 0.420, 0.536, 1.767, 1.261, 1.680, 0.494, -0.180, 0.542, 0.745, 0.114, 1.358 ] "BLYP": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.249 mue: 0.152 mse: -0.091 values: [ 1.469, 1.010, 0.454, 0.640, 0.499, 0.799, 0.528, 2.263, 0.686, 3.635, 1.811, 1.672, 5.434, 1.326, 1.615, 1.540, 2.980, 0.767, 0.185, 2.020, 0.812, 2.308, 1.483, 1.799, 2.732, 3.507, 0.991, 2.223, 0.807, 2.616, 1.226, 0.261, 0.501, 2.255, 1.046, 1.788, 2.957, 2.471, 2.012, 3.837, 1.420, 1.751, 3.367, 1.742, 3.038, 1.975, 1.490, 3.884, 1.527, 5.961, 6.820, 6.802, 6.088, 5.604, 4.355, 2.638, 8.409, 8.524, 7.693, 5.654, 6.532, 1.906, 2.171, 0.648, 1.474, 5.237, 2.141, 5.057, 0.493, 0.881, 0.719, 0.522, 3.516, 1.048, 0.339, 0.871, 0.920, 1.218, 1.189, 3.003, 1.554, 0.434, 0.305, 1.493, 0.488, 1.881, 2.237, 0.672, 0.762, 0.716, 0.378, 0.898, 0.715, 1.414, 1.175, 1.960, 0.838, 1.355, 0.587, 2.147, 1.726, 1.121, 0.754, 3.000, 4.558, 3.257, 2.478, 4.148, 3.106, 3.193, 1.928, 1.655, 1.572, 0.321, 1.501, 1.890, 1.333, 2.214, 1.835, 2.303, 6.464, 2.764, -0.075, 1.318, 0.859, 0.296, 0.057, 1.477, 1.718, 0.207, 0.288, 1.685, 2.788, 1.810, 0.638, 1.387, -0.181, 0.294, 1.597, 0.327, 0.629, 0.368, 0.464, 1.843, 1.290, 1.782, 0.519, -0.174, 0.594, 0.711, 0.035, 1.409 ] "PBE0": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.098 mue: 0.062 mse: -0.010 values: [ 1.396, 0.976, 0.590, 0.748, 0.593, 0.889, 0.630, 2.298, 0.664, 3.822, 1.886, 1.736, 5.699, 1.360, 1.663, 1.609, 2.987, 0.823, 0.102, 1.942, 0.806, 2.304, 1.594, 1.858, 2.762, 3.549, 0.999, 2.253, 0.863, 2.795, 1.433, 0.371, 0.613, 2.397, 1.110, 1.831, 3.038, 2.772, 2.121, 3.966, 1.466, 1.801, 3.416, 1.698, 3.019, 2.047, 1.535, 3.933, 1.572, 6.029, 6.989, 6.924, 6.218, 5.753, 4.487, 2.707, 8.784, 8.768, 7.994, 6.204, 6.671, 1.968, 2.247, 0.680, 1.527, 5.290, 2.168, 5.263, 0.535, 1.024, 0.657, 0.636, 3.715, 1.145, 0.351, 0.956, 1.010, 1.293, 1.267, 3.150, 1.623, 0.370, 0.252, 1.415, 0.511, 2.184, 2.410, 0.870, 0.753, 0.693, 0.333, 0.785, 0.645, 1.408, 1.304, 2.030, 0.922, 1.333, 0.594, 2.042, 1.799, 1.484, 0.856, 3.047, 4.662, 3.407, 2.487, 4.369, 2.672, 2.674, 3.128, 1.773, 1.720, 0.360, 1.647, 1.957, 1.373, 2.156, 1.902, 2.461, 6.919, 2.855, 0.376, 1.116, 0.794, 0.117, 0.171, 1.532, 1.778, 0.112, 0.354, 1.886, 2.882, 1.787, 0.500, 1.245, 0.018, 0.327, 1.648, 0.475, 0.720, 0.455, 0.573, 1.994, 1.437, 1.872, 0.647, -0.009, 0.726, 0.783, 0.152, 1.509 ] "B3LYP": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.146 mue: 0.077 mse: -0.022 values: [ 1.494, 0.950, 0.577, 0.752, 0.589, 0.894, 0.622, 2.287, 0.641, 3.791, 1.868, 1.755, 5.643, 1.363, 1.675, 1.572, 3.006, 0.856, 0.087, 1.968, 0.850, 2.289, 1.589, 1.855, 2.766, 3.548, 0.969, 2.210, 0.815, 2.786, 1.393, 0.350, 0.628, 2.402, 1.085, 1.802, 3.036, 2.759, 2.124, 3.959, 1.462, 1.800, 3.422, 1.701, 3.005, 2.045, 1.524, 3.915, 1.572, 6.025, 6.946, 6.897, 6.192, 5.726, 4.446, 2.701, 8.679, 8.708, 7.937, 6.029, 6.633, 1.949, 2.258, 0.691, 1.520, 5.271, 2.165, 5.245, 0.555, 0.935, 0.718, 0.557, 3.717, 1.097, 0.381, 1.003, 0.962, 1.289, 1.269, 3.209, 1.666, 0.448, 0.305, 1.528, 0.492, 2.134, 2.422, 0.842, 0.759, 0.698, 0.341, 0.773, 0.621, 1.458, 1.301, 2.032, 0.858, 1.384, 0.594, 2.092, 1.830, 1.367, 0.831, 3.034, 4.653, 3.404, 2.501, 4.275, 2.760, 2.830, 2.494, 1.738, 1.709, 0.311, 1.631, 1.956, 1.374, 2.180, 1.906, 2.487, 6.818, 2.845, 0.024, 1.199, 0.800, 0.137, 0.167, 1.522, 1.770, 0.115, 0.350, 1.801, 2.921, 1.832, 0.542, 1.324, -0.014, 0.332, 1.646, 0.470, 0.755, 0.401, 0.501, 2.030, 1.431, 1.947, 0.642, -0.036, 0.748, 0.746, 0.069, 1.532 ] "TPSS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.179 mue: 0.121 mse: -0.065 values: [ 1.260, 1.061, 0.520, 0.654, 0.536, 0.800, 0.565, 2.267, 0.661, 3.643, 1.858, 1.675, 5.613, 1.323, 1.611, 1.595, 2.925, 0.731, 0.192, 1.940, 0.733, 2.300, 1.489, 1.801, 2.726, 3.504, 1.006, 2.254, 0.834, 2.635, 1.333, 0.332, 0.521, 2.273, 1.076, 1.812, 2.964, 2.497, 2.024, 3.860, 1.439, 1.753, 3.361, 1.741, 3.046, 1.979, 1.508, 3.889, 1.528, 5.992, 6.908, 6.866, 6.129, 5.727, 4.424, 2.633, 8.620, 8.658, 7.797, 6.119, 6.603, 1.947, 2.184, 0.655, 1.478, 5.239, 2.139, 5.079, 0.461, 0.982, 0.653, 0.610, 3.501, 1.099, 0.319, 0.821, 0.972, 1.234, 1.168, 2.876, 1.489, 0.356, 0.189, 1.396, 0.524, 1.909, 2.201, 0.725, 0.776, 0.693, 0.334, 0.882, 0.725, 1.393, 1.224, 1.964, 0.952, 1.307, 0.596, 2.062, 1.677, 1.204, 0.782, 3.006, 4.578, 3.323, 2.451, 4.366, 3.073, 3.074, 2.970, 1.748, 1.602, 0.439, 1.529, 1.899, 1.332, 2.177, 1.844, 2.250, 6.729, 2.770, 0.728, 1.171, 0.848, 0.238, 0.090, 1.507, 1.724, 0.187, 0.277, 1.801, 2.688, 1.717, 0.631, 1.265, -0.111, 0.307, 1.599, 0.342, 0.584, 0.454, 0.554, 1.779, 1.261, 1.668, 0.517, -0.135, 0.573, 0.756, 0.169, 1.356 ] "TPSSh": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.131 mue: 0.085 mse: -0.036 values: [ 1.283, 1.029, 0.571, 0.703, 0.575, 0.843, 0.607, 2.280, 0.644, 3.718, 1.880, 1.711, 5.687, 1.339, 1.637, 1.606, 2.943, 0.772, 0.146, 1.920, 0.753, 2.295, 1.543, 1.825, 2.740, 3.520, 0.994, 2.245, 0.836, 2.714, 1.404, 0.367, 0.576, 2.337, 1.092, 1.817, 3.001, 2.630, 2.074, 3.913, 1.455, 1.775, 3.385, 1.719, 3.030, 2.010, 1.522, 3.905, 1.548, 6.020, 6.960, 6.904, 6.176, 5.767, 4.464, 2.662, 8.725, 8.730, 7.906, 6.253, 6.647, 1.965, 2.221, 0.672, 1.499, 5.257, 2.149, 5.163, 0.490, 1.001, 0.652, 0.621, 3.594, 1.119, 0.339, 0.884, 0.989, 1.263, 1.206, 2.981, 1.545, 0.364, 0.195, 1.394, 0.522, 2.017, 2.291, 0.799, 0.771, 0.685, 0.320, 0.824, 0.680, 1.402, 1.277, 1.995, 0.955, 1.315, 0.597, 2.037, 1.729, 1.324, 0.819, 3.018, 4.616, 3.373, 2.461, 4.410, 2.889, 2.886, 3.157, 1.781, 1.664, 0.428, 1.586, 1.925, 1.349, 2.158, 1.876, 2.338, 6.852, 2.805, 0.736, 1.118, 0.822, 0.165, 0.142, 1.524, 1.746, 0.144, 0.309, 1.860, 2.756, 1.729, 0.555, 1.234, -0.032, 0.325, 1.620, 0.407, 0.645, 0.464, 0.566, 1.871, 1.333, 1.749, 0.576, -0.070, 0.646, 0.769, 0.177, 1.417 ] "SCAN": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.147 mue: 0.092 mse: -0.024 values: [ 1.295, 1.052, 0.549, 0.680, 0.563, 0.828, 0.570, 2.314, 0.692, 3.774, 1.939, 1.711, 5.767, 1.350, 1.648, 1.633, 2.994, 0.793, 0.132, 1.940, 0.803, 2.333, 1.541, 1.838, 2.755, 3.538, 1.016, 2.311, 0.839, 2.729, 1.412, 0.332, 0.551, 2.365, 1.130, 1.875, 3.033, 2.595, 2.094, 3.948, 1.482, 1.789, 3.409, 1.756, 3.047, 2.037, 1.533, 3.962, 1.556, 6.078, 7.029, 6.960, 6.220, 5.840, 4.511, 2.682, 8.847, 8.806, 7.981, 6.335, 6.676, 2.008, 2.258, 0.696, 1.512, 5.309, 2.162, 5.180, 0.487, 1.027, 0.643, 0.644, 3.594, 1.147, 0.351, 0.855, 1.013, 1.261, 1.204, 2.996, 1.544, 0.397, 0.284, 1.243, 0.467, 2.165, 2.355, 0.888, 0.750, 0.681, 0.332, 0.854, 0.714, 1.315, 1.269, 2.013, 0.996, 1.246, 0.565, 2.066, 1.726, 1.442, 0.865, 2.999, 4.652, 3.393, 2.506, 4.454, 2.937, 2.883, 2.788, 1.838, 1.679, 0.457, 1.598, 1.946, 1.354, 2.143, 1.902, 2.342, 6.903, 2.813, 0.196, 1.127, 0.850, 0.153, 0.141, 1.526, 1.767, 0.119, 0.302, 1.857, 2.765, 1.707, 0.509, 1.200, -0.024, 0.327, 1.639, 0.411, 0.615, 0.472, 0.587, 1.874, 1.370, 1.762, 0.607, -0.034, 0.631, 0.797, 0.170, 1.396 ] "m06": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.091 mue: 0.064 mse: -0.008 values: [ 1.509, 0.932, 0.529, 0.707, 0.538, 0.833, 0.599, 2.319, 0.646, 3.782, 1.834, 1.731, 5.790, 1.349, 1.663, 1.497, 3.024, 0.911, 0.062, 1.949, 0.909, 2.267, 1.637, 1.860, 2.762, 3.508, 0.934, 2.149, 0.883, 2.753, 1.337, 0.315, 0.627, 2.363, 1.068, 1.771, 3.007, 2.765, 2.074, 3.911, 1.458, 1.816, 3.447, 1.671, 2.948, 2.035, 1.511, 3.907, 1.566, 6.115, 7.033, 6.936, 6.240, 5.850, 4.537, 2.669, 8.868, 8.820, 8.019, 6.750, 6.719, 1.922, 2.261, 0.696, 1.516, 5.246, 2.145, 5.230, 0.578, 0.877, 0.769, 0.516, 3.654, 1.048, 0.428, 1.052, 0.926, 1.280, 1.291, 3.265, 1.696, 0.356, 0.158, 1.480, 0.466, 2.129, 2.364, 0.798, 0.791, 0.646, 0.311, 0.779, 0.605, 1.487, 1.277, 2.001, 0.784, 1.417, 0.592, 2.047, 1.847, 1.624, 0.858, 2.918, 4.642, 3.420, 2.466, 4.292, 2.597, 2.609, 3.537, 1.677, 1.703, 0.197, 1.604, 1.936, 1.363, 2.151, 1.920, 2.539, 6.945, 2.804, 0.590, 1.153, 0.760, 0.116, 0.169, 1.538, 1.775, 0.108, 0.348, 1.871, 2.969, 1.828, 0.559, 1.290, 0.012, 0.323, 1.666, 0.504, 0.776, 0.386, 0.476, 2.077, 1.538, 1.983, 0.713, 0.013, 0.799, 0.725, 0.093, 1.576 ] "m06-l": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.201 mue: 0.126 mse: -0.033 values: [ 1.273, 1.089, 0.507, 0.586, 0.516, 0.721, 0.502, 2.300, 0.700, 3.658, 1.879, 1.629, 5.892, 1.313, 1.586, 1.599, 2.902, 0.697, 0.208, 1.921, 0.692, 2.319, 1.534, 1.797, 2.702, 3.452, 0.992, 2.264, 0.900, 2.586, 1.331, 0.327, 0.475, 2.189, 1.117, 1.841, 2.930, 2.481, 1.958, 3.835, 1.452, 1.763, 3.371, 1.721, 3.047, 1.966, 1.526, 3.918, 1.522, 6.184, 7.145, 7.005, 6.242, 5.975, 4.594, 2.618, 9.056, 8.918, 8.033, 7.103, 6.779, 1.985, 2.167, 0.642, 1.482, 5.278, 2.114, 5.075, 0.423, 1.015, 0.662, 0.633, 3.419, 1.138, 0.365, 0.807, 1.019, 1.258, 1.171, 2.931, 1.460, 0.362, 0.092, 1.207, 0.409, 2.027, 2.211, 0.807, 0.783, 0.617, 0.302, 0.896, 0.751, 1.281, 1.179, 1.917, 0.961, 1.253, 0.534, 1.970, 1.646, 1.422, 0.792, 2.849, 4.554, 3.345, 2.398, 4.405, 2.995, 2.888, 4.799, 1.757, 1.560, 0.393, 1.462, 1.876, 1.325, 2.140, 1.841, 2.243, 7.022, 2.725, 1.278, 1.076, 0.839, 0.225, 0.081, 1.500, 1.737, 0.191, 0.266, 2.006, 2.713, 1.672, 0.607, 1.150, -0.081, 0.287, 1.611, 0.420, 0.602, 0.449, 0.572, 1.798, 1.289, 1.582, 0.640, -0.066, 0.578, 0.785, 0.158, 1.348 ] "m06-2X": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.121 mue: 0.070 mse: 0.016 values: [ 1.576, 0.846, 0.685, 0.839, 0.666, 0.966, 0.728, 2.300, 0.584, 3.884, 1.878, 1.780, 5.753, 1.377, 1.700, 1.564, 2.978, 0.924, 0.015, 1.948, 0.877, 2.231, 1.693, 1.892, 2.779, 3.557, 0.934, 2.157, 0.851, 2.907, 1.461, 0.420, 0.729, 2.469, 1.104, 1.785, 3.060, 3.032, 2.185, 4.001, 1.458, 1.831, 3.449, 1.636, 2.960, 2.092, 1.537, 3.884, 1.596, 6.060, 7.025, 6.944, 6.265, 5.766, 4.520, 2.724, 8.873, 8.827, 8.095, 6.470, 6.698, 1.942, 2.281, 0.706, 1.546, 5.258, 2.167, 5.361, 0.616, 0.953, 0.732, 0.573, 3.867, 1.122, 0.404, 1.104, 0.982, 1.374, 1.337, 3.421, 1.777, 0.575, 0.251, 1.560, 0.477, 2.299, 2.522, 0.937, 0.745, 0.647, 0.309, 0.663, 0.520, 1.481, 1.391, 2.053, 0.780, 1.419, 0.574, 2.037, 1.933, 1.840, 0.899, 2.957, 4.686, 3.429, 2.483, 4.290, 2.326, 2.265, 2.839, 1.691, 1.785, 0.212, 1.703, 1.978, 1.400, 2.166, 1.936, 2.647, 6.933, 2.878, -0.187, 1.084, 0.704, 0.000, 0.247, 1.548, 1.800, 0.075, 0.405, 1.934, 3.065, 1.890, 0.498, 1.315, 0.105, 0.347, 1.677, 0.628, 0.867, 0.419, 0.519, 2.184, 1.618, 2.139, 0.718, 0.088, 0.864, 0.763, 0.091, 1.639 ] "mn15": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.229 mue: 0.080 mse: 0.004 values: [ 1.468, 0.924, 0.595, 0.715, 0.639, 0.859, 0.672, 2.361, 0.690, 3.807, 1.912, 1.787, 5.853, 1.376, 1.704, 1.607, 2.887, 0.915, 0.034, 1.820, 0.716, 2.220, 1.627, 1.899, 2.803, 3.562, 0.958, 2.201, 0.779, 2.790, 1.520, 0.474, 0.717, 2.430, 1.144, 1.844, 3.031, 2.955, 2.145, 3.983, 1.462, 1.838, 3.474, 1.641, 2.955, 2.073, 1.546, 3.876, 1.598, 6.116, 7.108, 6.967, 6.269, 5.899, 4.536, 2.727, 9.026, 8.893, 8.131, 6.655, 6.723, 1.971, 2.305, 0.725, 1.552, 5.364, 2.177, 5.389, 0.581, 0.971, 0.725, 0.591, 3.754, 1.166, 0.392, 1.036, 1.027, 1.272, 1.191, 3.238, 1.669, 0.667, 0.505, 1.505, 0.412, 2.340, 2.530, 1.102, 0.708, 0.667, 0.331, 0.738, 0.585, 1.457, 1.349, 2.035, 0.898, 1.422, 0.559, 2.074, 1.866, 1.716, 0.888, 2.873, 4.684, 3.445, 2.482, 4.423, 2.509, 2.551, 1.147, 1.787, 1.758, 0.379, 1.704, 1.994, 1.401, 2.171, 1.953, 2.501, 7.063, 2.884, -0.309, 1.088, 0.751, 0.064, 0.200, 1.550, 1.811, 0.073, 0.397, 1.928, 2.899, 1.774, 0.526, 1.252, 0.064, 0.349, 1.686, 0.597, 0.783, 0.417, 0.530, 2.076, 1.575, 1.873, 0.745, 0.073, 0.808, 0.801, 0.030, 1.594 ] "b97": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.110 mue: 0.069 mse: -0.025 values: [ 1.384, 0.978, 0.574, 0.720, 0.584, 0.861, 0.612, 2.296, 0.649, 3.764, 1.872, 1.720, 5.672, 1.349, 1.649, 1.589, 2.977, 0.810, 0.105, 1.928, 0.794, 2.306, 1.575, 1.840, 2.744, 3.523, 0.979, 2.226, 0.808, 2.755, 1.412, 0.353, 0.587, 2.371, 1.093, 1.810, 3.019, 2.716, 2.103, 3.937, 1.463, 1.786, 3.395, 1.698, 3.003, 2.025, 1.522, 3.915, 1.558, 6.040, 6.974, 6.917, 6.206, 5.746, 4.484, 2.683, 8.748, 8.751, 7.965, 6.144, 6.671, 1.957, 2.229, 0.674, 1.511, 5.291, 2.152, 5.212, 0.520, 0.971, 0.684, 0.594, 3.656, 1.112, 0.360, 0.939, 0.980, 1.268, 1.236, 3.108, 1.613, 0.344, 0.202, 1.556, 0.528, 1.982, 2.324, 0.788, 0.783, 0.703, 0.344, 0.799, 0.646, 1.448, 1.268, 2.014, 0.903, 1.418, 0.610, 2.067, 1.792, 1.338, 0.825, 3.036, 4.624, 3.378, 2.486, 4.348, 2.788, 2.823, 3.316, 1.759, 1.687, 0.369, 1.601, 1.943, 1.361, 2.173, 1.885, 2.417, 6.807, 2.823, 0.290, 1.160, 0.805, 0.152, 0.149, 1.513, 1.760, 0.126, 0.332, 1.854, 2.846, 1.787, 0.560, 1.288, -0.031, 0.326, 1.632, 0.438, 0.699, 0.439, 0.540, 1.956, 1.399, 1.827, 0.627, -0.055, 0.692, 0.763, 0.132, 1.476 ] "wb97x-d": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.101 mue: 0.061 mse: 0.032 values: [ 1.326, 1.009, 0.654, 0.757, 0.646, 0.889, 0.677, 2.335, 0.632, 3.847, 1.913, 1.750, 5.817, 1.393, 1.688, 1.626, 2.991, 0.841, 0.096, 1.929, 0.758, 2.328, 1.607, 1.873, 2.774, 3.559, 0.964, 2.206, 0.877, 2.835, 1.540, 0.413, 0.629, 2.443, 1.121, 1.822, 3.067, 2.870, 2.152, 4.010, 1.487, 1.805, 3.423, 1.686, 3.034, 2.060, 1.539, 3.948, 1.581, 6.157, 7.120, 7.025, 6.284, 5.899, 4.574, 2.754, 9.022, 8.936, 8.111, 6.765, 6.748, 1.984, 2.272, 0.695, 1.555, 5.350, 2.186, 5.373, 0.554, 1.057, 0.649, 0.654, 3.775, 1.167, 0.371, 0.969, 1.027, 1.314, 1.265, 3.192, 1.656, 0.358, 0.219, 1.625, 0.532, 2.204, 2.449, 0.963, 0.764, 0.704, 0.334, 0.789, 0.656, 1.509, 1.311, 2.073, 0.936, 1.466, 0.610, 2.065, 1.846, 1.545, 0.864, 3.013, 4.669, 3.409, 2.520, 4.512, 2.578, 2.643, 4.273, 1.829, 1.753, 0.374, 1.676, 1.974, 1.398, 2.182, 1.913, 2.511, 7.068, 2.903, 0.418, 1.127, 0.787, 0.118, 0.161, 1.555, 1.809, 0.111, 0.357, 1.947, 2.930, 1.816, 0.523, 1.273, 0.007, 0.326, 1.661, 0.494, 0.724, 0.482, 0.597, 2.033, 1.456, 1.857, 0.708, 0.011, 0.732, 0.799, 0.183, 1.537 ] "wb97x-v": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.091 mue: 0.060 mse: 0.034 values: [ 1.329, 0.993, 0.669, 0.769, 0.661, 0.903, 0.713, 2.343, 0.625, 3.863, 1.913, 1.771, 5.779, 1.400, 1.702, 1.626, 2.981, 0.869, 0.078, 1.924, 0.729, 2.329, 1.642, 1.875, 2.766, 3.562, 0.954, 2.193, 0.884, 2.862, 1.580, 0.449, 0.651, 2.471, 1.128, 1.816, 3.081, 2.956, 2.168, 4.011, 1.486, 1.802, 3.411, 1.650, 3.010, 2.055, 1.532, 3.941, 1.580, 6.090, 7.073, 6.963, 6.245, 5.847, 4.520, 2.759, 8.946, 8.853, 8.062, 6.601, 6.696, 1.973, 2.285, 0.710, 1.563, 5.321, 2.185, 5.411, 0.576, 1.080, 0.637, 0.667, 3.829, 1.182, 0.378, 0.995, 1.038, 1.337, 1.269, 3.252, 1.685, 0.351, 0.233, 1.640, 0.558, 2.219, 2.467, 0.972, 0.782, 0.723, 0.343, 0.780, 0.632, 1.502, 1.315, 2.089, 0.917, 1.505, 0.636, 2.074, 1.873, 1.504, 0.855, 3.046, 4.669, 3.401, 2.530, 4.500, 2.467, 2.571, 4.164, 1.828, 1.767, 0.335, 1.698, 1.963, 1.405, 2.181, 1.917, 2.572, 7.043, 2.911, 0.483, 1.143, 0.778, 0.125, 0.174, 1.546, 1.809, 0.107, 0.378, 2.011, 2.997, 1.840, 0.516, 1.285, 0.009, 0.336, 1.658, 0.517, 0.731, 0.484, 0.607, 2.080, 1.487, 1.881, 0.753, 0.045, 0.757, 0.807, 0.188, 1.564 ] "b97m-v": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.254 mue: 0.122 mse: -0.073 values: [ 1.312, 1.006, 0.463, 0.608, 0.528, 0.772, 0.540, 2.323, 0.758, 3.780, 1.840, 1.662, 5.789, 1.296, 1.585, 1.571, 2.946, 0.748, 0.121, 1.865, 0.733, 2.323, 1.567, 1.798, 2.693, 3.437, 0.976, 2.214, 0.766, 2.698, 1.395, 0.321, 0.518, 2.260, 1.102, 1.821, 2.977, 2.602, 2.037, 3.863, 1.459, 1.769, 3.368, 1.694, 2.987, 1.993, 1.524, 3.934, 1.532, 6.074, 7.042, 6.974, 6.223, 5.884, 4.527, 2.601, 8.797, 8.785, 7.941, 6.272, 6.702, 1.963, 2.188, 0.648, 1.459, 5.331, 2.092, 5.092, 0.453, 0.886, 0.752, 0.516, 3.472, 1.099, 0.345, 0.864, 0.969, 1.102, 1.095, 3.034, 1.532, 0.630, 0.445, 1.459, 0.442, 2.015, 2.330, 0.855, 0.762, 0.677, 0.330, 0.851, 0.663, 1.406, 1.209, 1.929, 0.927, 1.416, 0.566, 1.962, 1.708, 1.353, 0.817, 2.872, 4.539, 3.334, 2.410, 4.313, 2.825, 2.742, 1.046, 1.774, 1.600, 0.408, 1.482, 1.907, 1.327, 2.113, 1.869, 2.283, 6.737, 2.720, -0.123, 1.071, 0.809, 0.160, 0.141, 1.473, 1.710, 0.145, 0.295, 1.912, 2.736, 1.658, 0.575, 1.151, -0.015, 0.330, 1.607, 0.386, 0.620, 0.396, 0.471, 1.845, 1.345, 1.709, 0.602, -0.066, 0.630, 0.757, 0.015, 1.361 ] "wb97m-v": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.113 mue: 0.065 mse: 0.000 values: [ 1.546, 0.921, 0.595, 0.732, 0.611, 0.876, 0.690, 2.354, 0.645, 3.829, 1.877, 1.751, 5.677, 1.383, 1.683, 1.570, 2.995, 0.876, 0.058, 1.955, 0.793, 2.315, 1.661, 1.861, 2.757, 3.539, 0.925, 2.145, 0.826, 2.820, 1.466, 0.401, 0.634, 2.432, 1.097, 1.786, 3.056, 2.931, 2.148, 3.978, 1.468, 1.796, 3.405, 1.640, 2.985, 2.047, 1.520, 3.923, 1.572, 6.061, 7.006, 6.915, 6.218, 5.757, 4.485, 2.730, 8.817, 8.771, 8.002, 6.392, 6.659, 1.953, 2.271, 0.702, 1.543, 5.316, 2.170, 5.364, 0.576, 0.929, 0.733, 0.547, 3.761, 1.109, 0.405, 1.024, 0.970, 1.285, 1.243, 3.351, 1.724, 0.509, 0.335, 1.518, 0.528, 2.212, 2.464, 0.909, 0.771, 0.716, 0.346, 0.781, 0.601, 1.466, 1.294, 2.056, 0.806, 1.588, 0.628, 2.061, 1.885, 1.531, 0.828, 2.977, 4.647, 3.395, 2.503, 4.318, 2.465, 2.528, 2.670, 1.744, 1.730, 0.241, 1.673, 1.951, 1.395, 2.171, 1.912, 2.565, 6.912, 2.878, 0.164, 1.163, 0.763, 0.130, 0.174, 1.541, 1.794, 0.112, 0.366, 1.991, 3.047, 1.866, 0.536, 1.298, 0.015, 0.342, 1.654, 0.539, 0.754, 0.391, 0.490, 2.097, 1.502, 1.982, 0.741, 0.037, 0.768, 0.754, 0.024, 1.560 ] "B97-D": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.176 mue: 0.122 mse: -0.068 values: [ 1.335, 1.026, 0.510, 0.642, 0.539, 0.793, 0.559, 2.277, 0.687, 3.684, 1.836, 1.658, 5.540, 1.316, 1.601, 1.573, 2.948, 0.751, 0.167, 1.941, 0.774, 2.308, 1.486, 1.798, 2.724, 3.490, 1.003, 2.246, 0.817, 2.650, 1.324, 0.290, 0.497, 2.260, 1.069, 1.807, 2.956, 2.483, 2.015, 3.852, 1.442, 1.754, 3.364, 1.738, 3.014, 1.978, 1.497, 3.895, 1.524, 6.030, 6.927, 6.872, 6.149, 5.698, 4.449, 2.626, 8.648, 8.679, 7.832, 6.069, 6.630, 1.923, 2.168, 0.645, 1.471, 5.247, 2.129, 5.054, 0.475, 0.945, 0.677, 0.575, 3.515, 1.084, 0.332, 0.844, 0.957, 1.240, 1.163, 2.942, 1.513, 0.350, 0.074, 1.527, 0.522, 1.724, 2.116, 0.630, 0.804, 0.685, 0.340, 0.871, 0.714, 1.418, 1.198, 1.953, 0.900, 1.367, 0.592, 2.087, 1.693, 1.194, 0.795, 3.011, 4.559, 3.290, 2.449, 4.310, 3.035, 3.135, 3.489, 1.708, 1.598, 0.383, 1.490, 1.895, 1.326, 2.188, 1.836, 2.281, 6.542, 2.750, 0.192, 1.199, 0.832, 0.232, 0.085, 1.488, 1.721, 0.181, 0.278, 1.753, 2.732, 1.755, 0.631, 1.328, -0.139, 0.303, 1.597, 0.405, 0.643, 0.434, 0.525, 1.840, 1.322, 1.723, 0.550, -0.126, 0.599, 0.744, 0.115, 1.410 ] "MN15-L": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.202 mue: 0.136 mse: -0.045 values: [ 1.129, 1.080, 0.524, 0.579, 0.571, 0.740, 0.630, 2.431, 0.745, 3.798, 1.889, 1.604, 5.872, 1.283, 1.558, 1.643, 2.923, 0.681, 0.104, 1.786, 0.583, 2.409, 1.584, 1.810, 2.704, 3.416, 0.972, 2.236, 0.735, 2.752, 1.571, 0.366, 0.442, 2.245, 1.156, 1.867, 3.012, 2.612, 2.050, 3.876, 1.497, 1.790, 3.400, 1.689, 2.991, 1.999, 1.566, 4.027, 1.541, 6.134, 7.136, 6.991, 6.273, 5.952, 4.573, 2.587, 8.996, 8.870, 8.055, 6.711, 6.760, 2.014, 2.181, 0.628, 1.457, 5.408, 2.077, 5.079, 0.384, 1.037, 0.694, 0.641, 3.470, 1.179, 0.312, 0.723, 1.045, 1.124, 1.019, 2.920, 1.451, 0.471, 0.406, 1.616, 0.410, 2.280, 2.472, 1.163, 0.670, 0.607, 0.295, 0.881, 0.706, 1.406, 1.201, 1.918, 1.040, 1.355, 0.492, 1.892, 1.670, 1.655, 0.917, 2.840, 4.541, 3.361, 2.394, 4.483, 2.800, 2.668, 2.253, 1.856, 1.607, 0.525, 1.467, 1.929, 1.346, 2.108, 1.890, 2.225, 6.691, 2.708, -0.057, 0.995, 0.800, 0.146, 0.156, 1.481, 1.721, 0.128, 0.305, 2.085, 2.690, 1.613, 0.664, 1.089, 0.027, 0.356, 1.629, 0.428, 0.561, 0.487, 0.593, 1.799, 1.408, 1.483, 0.615, -0.047, 0.562, 0.820, 0.188, 1.367 ] "SCAN0": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.101 mue: 0.072 mse: 0.024 values: [ 1.368, 0.968, 0.650, 0.786, 0.639, 0.921, 0.671, 2.334, 0.646, 3.910, 1.959, 1.778, 5.851, 1.376, 1.695, 1.642, 3.026, 0.874, 0.032, 1.892, 0.849, 2.317, 1.644, 1.884, 2.782, 3.568, 0.989, 2.273, 0.838, 2.885, 1.535, 0.402, 0.661, 2.486, 1.144, 1.865, 3.099, 2.886, 2.189, 4.037, 1.507, 1.830, 3.455, 1.702, 2.995, 2.093, 1.556, 3.982, 1.595, 6.110, 7.095, 7.001, 6.291, 5.881, 4.563, 2.731, 8.960, 8.884, 8.106, 6.521, 6.731, 2.023, 2.319, 0.723, 1.545, 5.324, 2.177, 5.324, 0.552, 1.044, 0.658, 0.648, 3.780, 1.170, 0.384, 0.992, 1.029, 1.319, 1.282, 3.224, 1.669, 0.419, 0.285, 1.255, 0.471, 2.354, 2.520, 1.009, 0.743, 0.665, 0.307, 0.725, 0.607, 1.335, 1.371, 2.071, 0.970, 1.258, 0.571, 2.023, 1.837, 1.704, 0.943, 3.027, 4.707, 3.444, 2.512, 4.495, 2.554, 2.455, 3.160, 1.871, 1.811, 0.399, 1.713, 1.999, 1.386, 2.106, 1.961, 2.529, 7.087, 2.882, 0.269, 1.034, 0.811, 0.014, 0.241, 1.558, 1.804, 0.029, 0.381, 1.946, 2.925, 1.738, 0.384, 1.138, 0.121, 0.357, 1.677, 0.537, 0.748, 0.475, 0.590, 2.072, 1.517, 1.936, 0.727, 0.082, 0.777, 0.807, 0.168, 1.529 ] "LRC-wPBE": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.115 mue: 0.074 mse: 0.015 values: [ 1.283, 1.059, 0.587, 0.702, 0.599, 0.848, 0.640, 2.330, 0.675, 3.766, 1.887, 1.735, 5.697, 1.401, 1.689, 1.621, 2.963, 0.828, 0.172, 2.012, 0.713, 2.333, 1.574, 1.867, 2.772, 3.583, 0.979, 2.227, 0.941, 2.740, 1.456, 0.419, 0.601, 2.394, 1.127, 1.829, 3.042, 2.794, 2.101, 3.975, 1.458, 1.787, 3.399, 1.689, 3.082, 2.032, 1.523, 3.929, 1.570, 6.043, 7.010, 6.916, 6.183, 5.785, 4.456, 2.767, 8.866, 8.794, 7.978, 6.494, 6.637, 1.956, 2.252, 0.692, 1.567, 5.338, 2.201, 5.382, 0.560, 1.105, 0.611, 0.702, 3.744, 1.188, 0.347, 0.922, 1.052, 1.311, 1.244, 3.109, 1.611, 0.342, 0.222, 1.448, 0.535, 2.199, 2.349, 0.888, 0.761, 0.721, 0.349, 0.876, 0.723, 1.444, 1.273, 2.065, 0.919, 1.373, 0.618, 2.116, 1.815, 1.495, 0.823, 3.042, 4.683, 3.398, 2.531, 4.507, 2.564, 2.854, 4.300, 1.766, 1.699, 0.344, 1.669, 1.943, 1.400, 2.229, 1.884, 2.471, 6.987, 2.913, 0.678, 1.217, 0.807, 0.224, 0.094, 1.552, 1.813, 0.174, 0.343, 1.961, 2.931, 1.868, 0.584, 1.359, -0.099, 0.303, 1.650, 0.486, 0.674, 0.496, 0.630, 1.981, 1.440, 1.776, 0.694, 0.007, 0.689, 0.813, 0.206, 1.536 ] "LRC-wPBEh": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.088 mue: 0.060 mse: 0.011 values: [ 1.343, 1.003, 0.603, 0.745, 0.607, 0.886, 0.646, 2.314, 0.665, 3.824, 1.896, 1.745, 5.703, 1.381, 1.680, 1.622, 2.981, 0.834, 0.117, 1.963, 0.776, 2.313, 1.601, 1.867, 2.767, 3.564, 0.982, 2.235, 0.902, 2.796, 1.467, 0.404, 0.625, 2.415, 1.123, 1.830, 3.050, 2.831, 2.128, 3.988, 1.469, 1.801, 3.415, 1.687, 3.042, 2.052, 1.534, 3.937, 1.576, 6.041, 7.012, 6.929, 6.217, 5.770, 4.486, 2.739, 8.853, 8.798, 8.012, 6.395, 6.670, 1.970, 2.259, 0.689, 1.548, 5.318, 2.182, 5.336, 0.551, 1.075, 0.630, 0.675, 3.757, 1.173, 0.354, 0.958, 1.035, 1.310, 1.270, 3.156, 1.632, 0.349, 0.231, 1.438, 0.525, 2.219, 2.407, 0.901, 0.755, 0.703, 0.336, 0.804, 0.664, 1.427, 1.307, 2.054, 0.930, 1.353, 0.604, 2.061, 1.819, 1.529, 0.854, 3.051, 4.677, 3.408, 2.506, 4.457, 2.565, 2.658, 3.981, 1.788, 1.731, 0.358, 1.671, 1.960, 1.388, 2.174, 1.904, 2.489, 6.973, 2.888, 0.614, 1.134, 0.792, 0.135, 0.158, 1.544, 1.797, 0.123, 0.360, 1.930, 2.916, 1.816, 0.508, 1.268, 0.001, 0.323, 1.654, 0.494, 0.717, 0.481, 0.608, 2.011, 1.455, 1.860, 0.682, 0.015, 0.730, 0.802, 0.188, 1.531 ] "MN12-SX": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.435 mue: 0.130 mse: 0.036 values: [ 1.671, 0.873, 0.643, 0.754, 0.616, 0.883, 0.728, 2.396, 0.587, 3.830, 1.867, 1.714, 5.733, 1.327, 1.642, 1.557, 2.942, 0.840, -0.014, 1.822, 0.849, 2.254, 1.625, 1.883, 2.784, 3.511, 0.927, 2.153, 0.730, 2.854, 1.521, 0.386, 0.638, 2.352, 1.111, 1.809, 3.011, 2.894, 2.123, 3.951, 1.468, 1.836, 3.470, 1.659, 2.926, 2.086, 1.575, 3.919, 1.600, 6.103, 7.047, 6.915, 6.257, 5.791, 4.500, 2.649, 8.820, 8.754, 7.974, 6.676, 6.639, 2.003, 2.285, 0.688, 1.511, 5.300, 2.142, 5.206, 0.519, 0.888, 0.784, 0.521, 3.660, 1.077, 0.389, 0.991, 0.957, 1.292, 1.231, 3.317, 1.666, 0.282, -0.173, 1.483, 0.437, 2.224, 2.508, 0.989, 0.730, 0.618, 0.280, 0.686, 0.514, 1.386, 1.336, 1.954, 0.827, 1.443, 0.543, 1.967, 1.838, 1.640, 0.907, 2.894, 4.624, 3.430, 2.403, 4.196, 2.609, 2.580, 7.841, 1.737, 1.714, 0.292, 1.629, 2.020, 1.368, 2.130, 1.977, 2.447, 6.618, 2.788, 3.492, 1.036, 0.746, -0.005, 0.248, 1.513, 1.760, 0.040, 0.382, 1.922, 2.898, 1.763, 0.477, 1.176, 0.127, 0.373, 1.676, 0.667, 0.862, 0.327, 0.440, 2.096, 1.508, 1.992, 0.730, 0.031, 0.777, 0.725, -0.055, 1.654 ] "MVS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.165 mue: 0.115 mse: 0.011 values: [ 1.091, 1.107, 0.618, 0.694, 0.613, 0.836, 0.600, 2.348, 0.718, 3.869, 1.965, 1.742, 5.812, 1.366, 1.664, 1.718, 2.995, 0.727, 0.222, 1.983, 0.717, 2.392, 1.574, 1.875, 2.777, 3.578, 1.061, 2.363, 0.944, 2.774, 1.527, 0.300, 0.477, 2.334, 1.175, 1.911, 3.033, 2.506, 2.086, 3.986, 1.494, 1.804, 3.420, 1.818, 3.140, 2.036, 1.568, 4.051, 1.559, 6.132, 7.122, 7.044, 6.280, 5.957, 4.574, 2.713, 9.005, 8.914, 8.069, 6.742, 6.714, 2.027, 2.238, 0.662, 1.560, 5.325, 2.198, 5.229, 0.408, 1.191, 0.581, 0.788, 3.646, 1.231, 0.325, 0.824, 1.124, 1.282, 1.204, 2.859, 1.451, 0.344, 0.285, 1.360, 0.487, 2.169, 2.361, 0.922, 0.701, 0.690, 0.334, 0.869, 0.712, 1.372, 1.286, 2.002, 1.067, 1.323, 0.564, 2.056, 1.680, 1.461, 0.867, 2.998, 4.661, 3.394, 2.489, 4.695, 2.918, 2.895, 4.253, 1.873, 1.643, 0.528, 1.514, 1.947, 1.365, 2.188, 1.875, 2.294, 7.042, 2.813, 0.729, 1.078, 0.826, 0.173, 0.157, 1.542, 1.793, 0.192, 0.317, 2.016, 2.698, 1.727, 0.689, 1.207, -0.037, 0.356, 1.644, 0.354, 0.579, 0.569, 0.710, 1.757, 1.318, 1.531, 0.483, -0.084, 0.611, 0.855, 0.298, 1.326 ] "MS1": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.143 mue: 0.105 mse: -0.050 values: [ 1.182, 1.108, 0.537, 0.649, 0.558, 0.795, 0.537, 2.252, 0.655, 3.671, 1.866, 1.657, 5.759, 1.314, 1.594, 1.599, 2.922, 0.740, 0.173, 1.881, 0.675, 2.309, 1.488, 1.782, 2.679, 3.444, 0.991, 2.237, 0.822, 2.666, 1.429, 0.399, 0.574, 2.299, 1.099, 1.819, 2.996, 2.629, 2.044, 3.870, 1.459, 1.737, 3.316, 1.690, 3.048, 1.986, 1.509, 3.879, 1.530, 6.026, 6.976, 6.911, 6.156, 5.798, 4.473, 2.627, 8.767, 8.752, 7.883, 6.312, 6.674, 1.967, 2.201, 0.664, 1.469, 5.276, 2.108, 5.095, 0.491, 1.031, 0.606, 0.640, 3.535, 1.141, 0.311, 0.797, 0.998, 1.230, 1.163, 2.879, 1.499, 0.352, 0.257, 1.382, 0.503, 2.085, 2.276, 0.870, 0.785, 0.691, 0.313, 0.899, 0.754, 1.385, 1.229, 1.972, 1.045, 1.314, 0.580, 1.981, 1.691, 1.344, 0.808, 2.936, 4.541, 3.310, 2.455, 4.434, 2.892, 2.811, 3.640, 1.842, 1.627, 0.518, 1.556, 1.901, 1.335, 2.106, 1.862, 2.258, 6.861, 2.778, 0.614, 1.119, 0.870, 0.210, 0.078, 1.489, 1.728, 0.146, 0.268, 1.841, 2.671, 1.633, 0.483, 1.143, -0.056, 0.274, 1.601, 0.380, 0.575, 0.480, 0.595, 1.800, 1.264, 1.697, 0.601, -0.050, 0.589, 0.789, 0.219, 1.361 ] "MS2": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.146 mue: 0.109 mse: -0.060 values: [ 1.223, 1.100, 0.522, 0.643, 0.551, 0.792, 0.525, 2.237, 0.660, 3.641, 1.852, 1.659, 5.720, 1.309, 1.589, 1.584, 2.908, 0.746, 0.187, 1.887, 0.667, 2.294, 1.492, 1.773, 2.670, 3.430, 0.988, 2.224, 0.829, 2.641, 1.406, 0.401, 0.580, 2.284, 1.092, 1.811, 2.985, 2.616, 2.031, 3.854, 1.449, 1.729, 3.306, 1.685, 3.054, 1.977, 1.498, 3.858, 1.522, 6.008, 6.952, 6.895, 6.137, 5.772, 4.454, 2.616, 8.710, 8.712, 7.839, 6.228, 6.648, 1.949, 2.191, 0.661, 1.462, 5.259, 2.102, 5.092, 0.495, 1.014, 0.609, 0.627, 3.525, 1.131, 0.314, 0.810, 0.989, 1.233, 1.168, 2.872, 1.498, 0.352, 0.261, 1.396, 0.510, 2.041, 2.246, 0.837, 0.792, 0.701, 0.320, 0.906, 0.753, 1.390, 1.221, 1.963, 1.028, 1.320, 0.586, 1.991, 1.689, 1.305, 0.786, 2.934, 4.519, 3.294, 2.450, 4.370, 2.871, 2.822, 3.478, 1.820, 1.611, 0.507, 1.542, 1.888, 1.330, 2.110, 1.851, 2.252, 6.819, 2.767, 0.529, 1.135, 0.869, 0.226, 0.070, 1.483, 1.719, 0.161, 0.263, 1.843, 2.664, 1.639, 0.502, 1.159, -0.073, 0.270, 1.594, 0.382, 0.588, 0.469, 0.582, 1.792, 1.246, 1.702, 0.597, -0.049, 0.597, 0.782, 0.202, 1.360 ] "MVSh": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.143 mue: 0.098 mse: 0.058 values: [ 1.170, 1.024, 0.711, 0.799, 0.684, 0.926, 0.699, 2.370, 0.665, 3.997, 2.002, 1.812, 5.895, 1.394, 1.714, 1.718, 3.031, 0.834, 0.092, 1.921, 0.789, 2.368, 1.672, 1.913, 2.801, 3.602, 1.029, 2.329, 0.918, 2.937, 1.662, 0.387, 0.609, 2.494, 1.189, 1.907, 3.108, 2.824, 2.200, 4.077, 1.526, 1.843, 3.465, 1.747, 3.070, 2.102, 1.584, 4.055, 1.598, 6.155, 7.173, 7.069, 6.337, 5.979, 4.611, 2.760, 9.087, 8.972, 8.164, 6.864, 6.758, 2.052, 2.317, 0.708, 1.585, 5.342, 2.209, 5.379, 0.487, 1.186, 0.595, 0.769, 3.825, 1.247, 0.373, 0.968, 1.125, 1.340, 1.281, 3.119, 1.598, 0.365, 0.281, 1.379, 0.491, 2.367, 2.533, 1.057, 0.707, 0.678, 0.307, 0.737, 0.606, 1.400, 1.391, 2.083, 1.052, 1.339, 0.573, 2.017, 1.807, 1.733, 0.956, 3.029, 4.716, 3.444, 2.512, 4.709, 2.542, 2.423, 4.494, 1.949, 1.793, 0.480, 1.665, 2.001, 1.397, 2.122, 1.946, 2.506, 7.189, 2.889, 0.769, 0.968, 0.772, 0.021, 0.263, 1.573, 1.827, 0.083, 0.392, 2.090, 2.861, 1.753, 0.464, 1.102, 0.122, 0.391, 1.683, 0.493, 0.712, 0.568, 0.701, 1.991, 1.505, 1.761, 0.648, 0.056, 0.767, 0.864, 0.293, 1.472 ] "MS2h": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.111 mue: 0.083 mse: -0.034 values: [ 1.246, 1.068, 0.569, 0.690, 0.585, 0.832, 0.565, 2.250, 0.644, 3.709, 1.874, 1.692, 5.769, 1.325, 1.614, 1.597, 2.927, 0.781, 0.145, 1.870, 0.691, 2.292, 1.537, 1.798, 2.689, 3.454, 0.982, 2.222, 0.832, 2.713, 1.464, 0.425, 0.622, 2.340, 1.105, 1.817, 3.016, 2.727, 2.075, 3.901, 1.464, 1.751, 3.333, 1.673, 3.037, 2.006, 1.511, 3.877, 1.540, 6.031, 6.993, 6.923, 6.179, 5.802, 4.487, 2.643, 8.790, 8.764, 7.926, 6.338, 6.681, 1.966, 2.224, 0.676, 1.482, 5.272, 2.115, 5.159, 0.518, 1.030, 0.611, 0.637, 3.607, 1.146, 0.330, 0.864, 1.003, 1.260, 1.203, 2.967, 1.547, 0.360, 0.262, 1.400, 0.510, 2.132, 2.323, 0.899, 0.787, 0.694, 0.310, 0.853, 0.711, 1.399, 1.269, 1.991, 1.027, 1.327, 0.588, 1.982, 1.732, 1.408, 0.819, 2.954, 4.558, 3.330, 2.462, 4.407, 2.727, 2.668, 3.635, 1.846, 1.666, 0.492, 1.590, 1.913, 1.345, 2.098, 1.879, 2.331, 6.914, 2.799, 0.558, 1.093, 0.848, 0.164, 0.115, 1.501, 1.740, 0.124, 0.295, 1.883, 2.726, 1.653, 0.455, 1.136, -0.011, 0.285, 1.613, 0.433, 0.640, 0.477, 0.591, 1.872, 1.313, 1.770, 0.645, -0.001, 0.658, 0.792, 0.208, 1.413 ] "b3p86": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.119 mue: 0.067 mse: -0.015 values: [ 1.408, 0.990, 0.572, 0.727, 0.581, 0.870, 0.615, 2.295, 0.666, 3.795, 1.877, 1.727, 5.733, 1.358, 1.659, 1.597, 2.992, 0.816, 0.113, 1.956, 0.814, 2.308, 1.572, 1.852, 2.766, 3.550, 0.997, 2.249, 0.846, 2.769, 1.405, 0.353, 0.597, 2.381, 1.100, 1.826, 3.031, 2.725, 2.108, 3.958, 1.466, 1.795, 3.415, 1.710, 3.024, 2.039, 1.528, 3.930, 1.567, 6.051, 6.997, 6.938, 6.218, 5.793, 4.496, 2.702, 8.819, 8.797, 8.006, 6.269, 6.685, 1.961, 2.239, 0.678, 1.522, 5.289, 2.170, 5.241, 0.532, 0.992, 0.674, 0.611, 3.690, 1.127, 0.353, 0.945, 0.993, 1.283, 1.248, 3.135, 1.616, 0.409, 0.269, 1.489, 0.506, 2.136, 2.386, 0.842, 0.764, 0.704, 0.342, 0.806, 0.661, 1.445, 1.283, 2.024, 0.904, 1.364, 0.596, 2.071, 1.790, 1.388, 0.834, 3.038, 4.654, 3.403, 2.495, 4.365, 2.780, 2.813, 2.866, 1.757, 1.699, 0.353, 1.626, 1.952, 1.370, 2.177, 1.894, 2.441, 6.930, 2.847, 0.165, 1.166, 0.801, 0.152, 0.147, 1.526, 1.772, 0.129, 0.335, 1.849, 2.875, 1.801, 0.545, 1.290, -0.023, 0.321, 1.643, 0.446, 0.703, 0.437, 0.549, 1.973, 1.405, 1.871, 0.623, -0.045, 0.702, 0.770, 0.122, 1.491 ] "b3pw91": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.105 mue: 0.063 mse: -0.014 values: [ 1.387, 0.990, 0.572, 0.730, 0.580, 0.871, 0.613, 2.290, 0.666, 3.790, 1.874, 1.728, 5.727, 1.356, 1.658, 1.597, 2.984, 0.817, 0.115, 1.951, 0.811, 2.300, 1.570, 1.852, 2.762, 3.546, 0.994, 2.247, 0.854, 2.765, 1.405, 0.358, 0.603, 2.378, 1.100, 1.824, 3.025, 2.727, 2.104, 3.956, 1.465, 1.795, 3.412, 1.708, 3.023, 2.039, 1.528, 3.923, 1.567, 6.050, 6.997, 6.936, 6.218, 5.785, 4.497, 2.699, 8.813, 8.794, 8.000, 6.288, 6.686, 1.960, 2.239, 0.678, 1.523, 5.291, 2.167, 5.236, 0.533, 0.999, 0.670, 0.618, 3.684, 1.129, 0.350, 0.946, 0.996, 1.280, 1.249, 3.118, 1.610, 0.400, 0.279, 1.434, 0.502, 2.157, 2.390, 0.853, 0.753, 0.695, 0.335, 0.801, 0.660, 1.420, 1.289, 2.020, 0.911, 1.342, 0.591, 2.058, 1.787, 1.421, 0.840, 3.029, 4.652, 3.400, 2.486, 4.387, 2.761, 2.793, 3.148, 1.756, 1.698, 0.361, 1.626, 1.952, 1.368, 2.170, 1.894, 2.434, 6.924, 2.843, 0.378, 1.145, 0.798, 0.140, 0.151, 1.524, 1.772, 0.126, 0.338, 1.845, 2.861, 1.792, 0.533, 1.278, -0.015, 0.321, 1.642, 0.453, 0.705, 0.441, 0.556, 1.968, 1.408, 1.861, 0.623, -0.037, 0.707, 0.772, 0.132, 1.492 ] "revPBE0": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.090 mue: 0.062 mse: -0.015 values: [ 1.351, 0.984, 0.594, 0.738, 0.596, 0.877, 0.634, 2.300, 0.656, 3.810, 1.880, 1.721, 5.703, 1.350, 1.650, 1.607, 2.973, 0.808, 0.102, 1.917, 0.780, 2.308, 1.594, 1.846, 2.744, 3.524, 0.984, 2.232, 0.855, 2.788, 1.448, 0.372, 0.597, 2.383, 1.104, 1.816, 3.026, 2.758, 2.110, 3.950, 1.469, 1.791, 3.397, 1.686, 3.005, 2.033, 1.529, 3.925, 1.563, 6.045, 7.003, 6.932, 6.224, 5.762, 4.506, 2.689, 8.803, 8.783, 7.999, 6.259, 6.693, 1.965, 2.233, 0.674, 1.517, 5.290, 2.152, 5.238, 0.523, 1.022, 0.654, 0.633, 3.689, 1.139, 0.350, 0.937, 1.004, 1.281, 1.246, 3.121, 1.610, 0.379, 0.257, 1.392, 0.504, 2.183, 2.406, 0.888, 0.749, 0.683, 0.323, 0.786, 0.645, 1.391, 1.295, 2.018, 0.931, 1.318, 0.586, 2.010, 1.789, 1.485, 0.860, 3.017, 4.632, 3.386, 2.467, 4.405, 2.648, 2.633, 3.357, 1.781, 1.709, 0.376, 1.627, 1.944, 1.363, 2.136, 1.892, 2.438, 6.910, 2.833, 0.552, 1.089, 0.794, 0.113, 0.175, 1.520, 1.765, 0.110, 0.352, 1.913, 2.855, 1.761, 0.493, 1.216, 0.025, 0.328, 1.637, 0.471, 0.702, 0.456, 0.571, 1.973, 1.430, 1.836, 0.646, -0.005, 0.712, 0.779, 0.159, 1.489 ] "pbe50": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.114 mue: 0.084 mse: 0.057 values: [ 1.394, 0.913, 0.723, 0.865, 0.693, 0.988, 0.739, 2.330, 0.613, 4.004, 1.949, 1.823, 5.850, 1.394, 1.722, 1.644, 3.023, 0.922, -0.021, 1.858, 0.848, 2.295, 1.684, 1.913, 2.796, 3.589, 0.982, 2.247, 0.862, 2.994, 1.634, 0.461, 0.740, 2.561, 1.148, 1.850, 3.130, 3.117, 2.248, 4.083, 1.516, 1.852, 3.475, 1.656, 2.964, 2.124, 1.569, 3.974, 1.617, 6.097, 7.108, 7.002, 6.316, 5.859, 4.571, 2.766, 8.991, 8.905, 8.153, 6.570, 6.748, 2.016, 2.340, 0.725, 1.570, 5.320, 2.192, 5.413, 0.601, 1.078, 0.660, 0.668, 3.923, 1.195, 0.392, 1.090, 1.050, 1.365, 1.345, 3.372, 1.751, 0.388, 0.258, 1.416, 0.510, 2.437, 2.612, 1.068, 0.749, 0.672, 0.297, 0.647, 0.536, 1.430, 1.433, 2.108, 0.947, 1.349, 0.596, 2.002, 1.915, 1.818, 0.976, 3.072, 4.727, 3.458, 2.510, 4.500, 2.360, 2.188, 3.843, 1.879, 1.886, 0.350, 1.771, 2.031, 1.413, 2.086, 1.984, 2.670, 7.143, 2.931, 0.553, 0.972, 0.747, -0.049, 0.289, 1.575, 1.827, -0.007, 0.442, 1.955, 3.031, 1.775, 0.329, 1.101, 0.192, 0.360, 1.696, 0.611, 0.842, 0.489, 0.609, 2.207, 1.606, 2.042, 0.801, 0.143, 0.882, 0.818, 0.192, 1.646 ] "SOGGA11-X": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.075 mue: 0.053 mse: 0.015 values: [ 1.401, 0.924, 0.663, 0.802, 0.651, 0.935, 0.698, 2.316, 0.622, 3.906, 1.907, 1.761, 5.824, 1.356, 1.668, 1.620, 2.990, 0.869, 0.025, 1.870, 0.790, 2.303, 1.671, 1.859, 2.746, 3.506, 0.965, 2.207, 0.833, 2.904, 1.560, 0.416, 0.657, 2.464, 1.119, 1.819, 3.072, 2.943, 2.178, 4.003, 1.499, 1.811, 3.423, 1.644, 2.963, 2.063, 1.536, 3.942, 1.574, 6.077, 7.076, 6.975, 6.264, 5.852, 4.553, 2.691, 8.923, 8.852, 8.070, 6.634, 6.740, 1.979, 2.269, 0.694, 1.519, 5.287, 2.141, 5.314, 0.549, 1.035, 0.655, 0.631, 3.797, 1.156, 0.382, 1.023, 1.014, 1.334, 1.301, 3.281, 1.684, 0.215, 0.202, 1.580, 0.578, 2.128, 2.455, 0.880, 0.818, 0.724, 0.335, 0.722, 0.570, 1.456, 1.328, 2.046, 0.931, 1.473, 0.641, 2.014, 1.853, 1.425, 0.866, 3.085, 4.625, 3.397, 2.492, 4.401, 2.485, 2.433, 3.639, 1.836, 1.771, 0.355, 1.666, 1.971, 1.376, 2.121, 1.926, 2.561, 7.014, 2.843, 0.244, 1.076, 0.755, 0.058, 0.234, 1.517, 1.767, 0.064, 0.389, 2.002, 2.944, 1.776, 0.455, 1.195, 0.091, 0.357, 1.650, 0.522, 0.776, 0.456, 0.573, 2.090, 1.478, 1.933, 0.725, 0.048, 0.796, 0.786, 0.166, 1.558 ] "revTPSSh": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.131 mue: 0.088 mse: -0.040 values: [ 1.245, 1.057, 0.559, 0.689, 0.561, 0.823, 0.614, 2.278, 0.640, 3.689, 1.861, 1.689, 5.714, 1.333, 1.621, 1.598, 2.936, 0.759, 0.158, 1.918, 0.730, 2.304, 1.540, 1.815, 2.724, 3.497, 0.978, 2.212, 0.831, 2.698, 1.405, 0.374, 0.565, 2.326, 1.082, 1.798, 2.997, 2.623, 2.063, 3.907, 1.462, 1.765, 3.369, 1.710, 3.037, 1.999, 1.515, 3.901, 1.539, 6.033, 6.967, 6.914, 6.179, 5.816, 4.478, 2.648, 8.747, 8.747, 7.914, 6.391, 6.659, 1.956, 2.205, 0.663, 1.494, 5.264, 2.138, 5.162, 0.482, 0.991, 0.653, 0.611, 3.563, 1.109, 0.328, 0.863, 0.978, 1.233, 1.183, 2.948, 1.530, 0.370, 0.193, 1.432, 0.534, 1.992, 2.274, 0.792, 0.776, 0.683, 0.312, 0.840, 0.698, 1.417, 1.262, 1.991, 0.960, 1.322, 0.600, 2.011, 1.721, 1.309, 0.812, 2.998, 4.588, 3.354, 2.452, 4.434, 2.877, 2.864, 3.307, 1.783, 1.653, 0.440, 1.571, 1.915, 1.344, 2.149, 1.864, 2.315, 6.880, 2.793, 0.734, 1.117, 0.829, 0.179, 0.131, 1.526, 1.738, 0.151, 0.302, 1.879, 2.740, 1.721, 0.559, 1.223, -0.034, 0.323, 1.610, 0.380, 0.620, 0.465, 0.559, 1.848, 1.312, 1.721, 0.565, -0.080, 0.628, 0.762, 0.188, 1.398 ] "t-HCTHh": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.113 mue: 0.071 mse: -0.023 values: [ 1.383, 0.979, 0.571, 0.715, 0.581, 0.856, 0.611, 2.292, 0.657, 3.766, 1.870, 1.721, 5.694, 1.347, 1.648, 1.588, 2.975, 0.809, 0.106, 1.923, 0.808, 2.300, 1.555, 1.841, 2.757, 3.537, 0.996, 2.250, 0.792, 2.751, 1.415, 0.350, 0.587, 2.366, 1.094, 1.824, 3.016, 2.689, 2.096, 3.938, 1.465, 1.788, 3.405, 1.713, 3.000, 2.026, 1.521, 3.914, 1.558, 6.052, 6.983, 6.917, 6.203, 5.778, 4.488, 2.680, 8.769, 8.760, 7.963, 6.246, 6.667, 1.956, 2.229, 0.675, 1.511, 5.280, 2.161, 5.199, 0.519, 0.963, 0.685, 0.591, 3.644, 1.111, 0.355, 0.937, 0.979, 1.269, 1.230, 3.094, 1.598, 0.335, 0.160, 1.554, 0.533, 1.901, 2.276, 0.751, 0.791, 0.697, 0.338, 0.797, 0.652, 1.450, 1.272, 2.011, 0.900, 1.416, 0.613, 2.080, 1.776, 1.325, 0.830, 3.045, 4.637, 3.389, 2.487, 4.362, 2.840, 2.898, 3.592, 1.752, 1.688, 0.372, 1.595, 1.946, 1.360, 2.179, 1.885, 2.407, 6.804, 2.820, 0.325, 1.159, 0.806, 0.154, 0.143, 1.518, 1.762, 0.126, 0.323, 1.820, 2.833, 1.789, 0.570, 1.299, -0.042, 0.323, 1.633, 0.454, 0.715, 0.442, 0.539, 1.961, 1.399, 1.829, 0.632, -0.055, 0.694, 0.764, 0.126, 1.488 ] "m06-hf": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.276 mue: 0.200 mse: 0.095 values: [ 1.767, 0.645, 0.950, 1.118, 0.858, 1.213, 0.971, 2.288, 0.402, 4.109, 1.933, 1.958, 5.531, 1.481, 1.857, 1.616, 3.011, 1.161, -0.147, 1.959, 1.000, 2.157, 1.810, 2.001, 2.904, 3.712, 0.942, 2.155, 0.696, 3.225, 1.648, 0.509, 0.924, 2.762, 1.107, 1.770, 3.141, 3.472, 2.373, 4.212, 1.522, 1.906, 3.567, 1.612, 2.867, 2.203, 1.577, 3.872, 1.664, 5.990, 6.948, 6.871, 6.314, 5.702, 4.464, 2.833, 8.774, 8.756, 8.168, 6.195, 6.609, 1.929, 2.405, 0.769, 1.631, 5.133, 2.252, 5.578, 0.776, 1.098, 0.715, 0.682, 4.440, 1.190, 0.415, 1.372, 1.030, 1.675, 1.586, 3.799, 2.021, 0.852, 0.478, 1.580, 0.544, 2.546, 2.800, 1.079, 0.689, 0.651, 0.333, 0.457, 0.333, 1.463, 1.564, 2.221, 0.741, 1.624, 0.576, 2.115, 2.147, 2.185, 0.988, 3.107, 4.817, 3.534, 2.566, 4.265, 2.260, 2.075, 2.306, 1.669, 1.996, 0.071, 1.893, 2.126, 1.486, 2.185, 2.040, 3.105, 6.819, 2.996, -0.625, 1.082, 0.575, -0.196, 0.400, 1.545, 1.859, -0.034, 0.509, 1.773, 3.354, 2.058, 0.413, 1.454, 0.287, 0.446, 1.734, 0.828, 1.102, 0.407, 0.624, 2.509, 1.915, 2.565, 0.812, 0.185, 1.111, 0.798, 0.143, 1.908 ] "m11": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.197 mue: 0.107 mse: 0.083 values: [ 1.332, 0.941, 0.742, 0.864, 0.710, 1.005, 0.808, 2.342, 0.597, 3.966, 1.927, 1.822, 5.764, 1.435, 1.762, 1.633, 3.049, 0.927, 0.018, 1.988, 0.905, 2.295, 1.635, 1.953, 2.855, 3.653, 0.954, 2.161, 0.831, 2.999, 1.585, 0.440, 0.729, 2.561, 1.110, 1.800, 3.120, 3.050, 2.234, 4.103, 1.501, 1.861, 3.500, 1.696, 3.002, 2.126, 1.563, 3.949, 1.630, 6.039, 7.025, 6.951, 6.274, 5.903, 4.500, 2.819, 8.931, 8.877, 8.106, 6.921, 6.658, 1.974, 2.331, 0.736, 1.621, 5.379, 2.253, 5.468, 0.628, 1.028, 0.699, 0.640, 3.959, 1.160, 0.373, 1.090, 1.025, 1.289, 1.310, 3.326, 1.767, 0.497, 0.381, 1.609, 0.560, 2.332, 2.543, 0.892, 0.787, 0.729, 0.342, 0.694, 0.565, 1.538, 1.391, 2.141, 0.861, 1.524, 0.656, 2.107, 1.978, 1.616, 0.933, 3.115, 4.760, 3.473, 2.541, 4.664, 2.400, 2.446, 5.023, 1.762, 1.858, 0.282, 1.779, 2.063, 1.451, 2.193, 1.966, 2.656, 7.098, 2.972, 1.839, 1.200, 0.695, 0.059, 0.242, 1.596, 1.871, 0.055, 0.441, 1.852, 3.080, 1.969, 0.535, 1.388, 0.102, 0.393, 1.713, 0.553, 0.823, 0.417, 0.563, 2.197, 1.579, 2.120, 0.703, 0.046, 0.834, 0.780, 0.035, 1.734 ] "m08-HX": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.098 mue: 0.071 mse: 0.025 values: [ 1.438, 0.860, 0.665, 0.824, 0.668, 0.963, 0.730, 2.329, 0.620, 3.942, 1.844, 1.758, 5.690, 1.379, 1.697, 1.571, 2.964, 0.921, 0.008, 1.940, 0.852, 2.248, 1.670, 1.921, 2.816, 3.593, 0.960, 2.170, 0.775, 2.941, 1.488, 0.418, 0.702, 2.446, 1.116, 1.802, 3.041, 3.014, 2.168, 4.031, 1.467, 1.847, 3.472, 1.656, 2.963, 2.114, 1.554, 3.900, 1.611, 6.003, 6.981, 6.902, 6.252, 5.794, 4.458, 2.733, 8.740, 8.750, 8.041, 6.484, 6.623, 1.940, 2.278, 0.694, 1.567, 5.308, 2.199, 5.348, 0.604, 0.995, 0.729, 0.607, 3.871, 1.145, 0.359, 1.092, 1.010, 1.293, 1.288, 3.345, 1.758, 0.465, 0.315, 1.558, 0.488, 2.280, 2.564, 0.919, 0.737, 0.674, 0.305, 0.648, 0.508, 1.466, 1.382, 2.038, 0.786, 1.536, 0.613, 2.013, 1.940, 1.655, 0.891, 2.994, 4.687, 3.445, 2.465, 4.403, 2.392, 2.363, 3.674, 1.653, 1.787, 0.229, 1.704, 2.030, 1.408, 2.178, 1.953, 2.625, 6.860, 2.877, 0.914, 1.121, 0.711, 0.000, 0.254, 1.571, 1.812, 0.065, 0.417, 1.859, 3.023, 1.912, 0.515, 1.345, 0.124, 0.383, 1.689, 0.588, 0.861, 0.411, 0.538, 2.167, 1.523, 2.137, 0.663, 0.044, 0.848, 0.773, 0.062, 1.659 ] "revTPSS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.178 mue: 0.125 mse: -0.069 values: [ 1.217, 1.092, 0.508, 0.639, 0.521, 0.778, 0.573, 2.265, 0.656, 3.611, 1.837, 1.651, 5.643, 1.316, 1.594, 1.586, 2.918, 0.717, 0.206, 1.938, 0.707, 2.310, 1.486, 1.789, 2.708, 3.478, 0.987, 2.217, 0.828, 2.618, 1.334, 0.339, 0.508, 2.261, 1.065, 1.792, 2.960, 2.489, 2.013, 3.854, 1.446, 1.742, 3.343, 1.731, 3.054, 1.966, 1.501, 3.885, 1.518, 6.007, 6.916, 6.878, 6.132, 5.783, 4.440, 2.619, 8.648, 8.681, 7.811, 6.278, 6.617, 1.939, 2.166, 0.644, 1.473, 5.247, 2.127, 5.079, 0.452, 0.971, 0.655, 0.599, 3.468, 1.088, 0.307, 0.797, 0.961, 1.201, 1.144, 2.840, 1.473, 0.362, 0.187, 1.435, 0.537, 1.884, 2.182, 0.717, 0.781, 0.692, 0.325, 0.900, 0.745, 1.409, 1.208, 1.959, 0.957, 1.314, 0.599, 2.032, 1.669, 1.190, 0.776, 2.984, 4.547, 3.304, 2.441, 4.395, 3.060, 3.050, 3.142, 1.750, 1.591, 0.452, 1.512, 1.888, 1.326, 2.167, 1.831, 2.225, 6.766, 2.756, 0.731, 1.170, 0.855, 0.253, 0.078, 1.509, 1.715, 0.194, 0.270, 1.823, 2.670, 1.708, 0.634, 1.254, -0.112, 0.306, 1.588, 0.312, 0.556, 0.456, 0.548, 1.754, 1.238, 1.636, 0.505, -0.145, 0.554, 0.748, 0.181, 1.335 ] "t-HCTH": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.167 mue: 0.112 mse: -0.057 values: [ 1.301, 1.003, 0.542, 0.669, 0.557, 0.813, 0.584, 2.271, 0.683, 3.724, 1.844, 1.671, 5.553, 1.312, 1.605, 1.577, 2.932, 0.763, 0.142, 1.899, 0.794, 2.285, 1.493, 1.808, 2.735, 3.505, 1.018, 2.273, 0.809, 2.689, 1.373, 0.314, 0.527, 2.277, 1.082, 1.824, 2.960, 2.520, 2.024, 3.861, 1.445, 1.765, 3.378, 1.736, 2.985, 1.990, 1.504, 3.888, 1.530, 6.013, 6.931, 6.860, 6.150, 5.692, 4.443, 2.623, 8.615, 8.653, 7.806, 6.069, 6.614, 1.930, 2.179, 0.651, 1.476, 5.232, 2.137, 5.047, 0.481, 0.963, 0.669, 0.594, 3.528, 1.098, 0.331, 0.863, 0.973, 1.253, 1.177, 2.948, 1.508, 0.378, 0.059, 1.485, 0.514, 1.771, 2.153, 0.688, 0.786, 0.663, 0.324, 0.833, 0.689, 1.417, 1.228, 1.953, 0.910, 1.345, 0.585, 2.067, 1.685, 1.277, 0.819, 3.019, 4.582, 3.325, 2.440, 4.328, 3.005, 3.108, 3.918, 1.717, 1.625, 0.392, 1.503, 1.907, 1.327, 2.174, 1.848, 2.296, 6.558, 2.748, 0.551, 1.139, 0.809, 0.185, 0.112, 1.494, 1.725, 0.158, 0.283, 1.746, 2.723, 1.734, 0.624, 1.302, -0.101, 0.310, 1.604, 0.446, 0.673, 0.459, 0.546, 1.865, 1.360, 1.744, 0.576, -0.092, 0.630, 0.759, 0.141, 1.423 ] "MN12-L": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.557 mue: 0.161 mse: 0.019 values: [ 1.285, 0.991, 0.591, 0.652, 0.599, 0.800, 0.653, 2.459, 0.665, 3.820, 1.904, 1.678, 5.793, 1.317, 1.617, 1.628, 2.922, 0.752, 0.035, 1.741, 0.692, 2.314, 1.545, 1.875, 2.791, 3.500, 0.988, 2.249, 0.713, 2.788, 1.599, 0.382, 0.563, 2.283, 1.157, 1.887, 3.009, 2.770, 2.080, 3.934, 1.495, 1.841, 3.489, 1.693, 2.977, 2.066, 1.611, 3.993, 1.600, 6.097, 7.103, 6.949, 6.268, 5.891, 4.516, 2.639, 8.963, 8.835, 8.001, 6.992, 6.669, 2.060, 2.283, 0.672, 1.500, 5.399, 2.142, 5.163, 0.436, 1.004, 0.734, 0.622, 3.544, 1.139, 0.332, 0.817, 1.020, 1.189, 1.102, 3.008, 1.510, 0.525, 0.485, 1.496, 0.379, 2.249, 2.480, 1.098, 0.676, 0.605, 0.308, 0.798, 0.604, 1.365, 1.251, 1.926, 1.039, 1.390, 0.473, 1.897, 1.718, 1.742, 0.934, 2.818, 4.625, 3.445, 2.382, 4.584, 2.777, 2.766, 2.131, 1.868, 1.645, 0.500, 1.564, 2.035, 1.381, 2.121, 1.985, 2.251, 6.799, 2.765, 6.937, 0.965, 0.801, 0.050, 0.206, 1.493, 1.759, 0.059, 0.316, 1.956, 2.693, 1.571, 0.498, 1.025, 0.112, 0.366, 1.680, 0.487, 0.639, 0.429, 0.552, 1.834, 1.470, 1.626, 0.636, -0.003, 0.640, 0.789, 0.085, 1.427 ] "M11-L": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.195 mue: 0.149 mse: -0.103 values: [ 1.471, 1.091, 0.446, 0.537, 0.496, 0.681, 0.562, 2.427, 0.734, 3.779, 1.822, 1.573, 5.170, 1.240, 1.506, 1.560, 2.942, 0.671, 0.071, 1.811, 0.823, 2.345, 1.605, 1.771, 2.669, 3.363, 0.959, 2.153, 0.766, 2.667, 1.336, 0.225, 0.398, 2.187, 1.069, 1.788, 2.916, 2.530, 2.002, 3.799, 1.472, 1.744, 3.320, 1.683, 2.917, 1.982, 1.539, 3.952, 1.506, 6.088, 6.935, 6.893, 6.204, 5.625, 4.524, 2.495, 8.752, 8.713, 7.871, 6.707, 6.646, 1.996, 2.146, 0.618, 1.417, 5.242, 2.064, 4.948, 0.375, 0.855, 0.773, 0.487, 3.345, 1.033, 0.373, 0.865, 0.925, 1.149, 1.076, 3.071, 1.516, 0.301, 0.402, 1.334, 0.333, 2.107, 2.405, 0.920, 0.653, 0.600, 0.319, 0.757, 0.599, 1.248, 1.160, 1.842, 0.880, 1.256, 0.486, 1.755, 1.691, 1.378, 0.915, 2.635, 4.392, 3.295, 2.265, 4.300, 2.737, 2.328, 2.890, 1.777, 1.578, 0.327, 1.413, 1.897, 1.284, 1.968, 1.869, 2.212, 6.291, 2.604, 0.380, 0.882, 0.734, 0.030, 0.270, 1.377, 1.632, 0.056, 0.304, 2.061, 2.704, 1.607, 0.466, 0.965, 0.129, 0.359, 1.578, 0.542, 0.761, 0.232, 0.378, 1.867, 1.320, 1.793, 0.564, -0.069, 0.644, 0.676, -0.086, 1.403 ] "revPBE": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.218 mue: 0.152 mse: -0.095 values: [ 1.316, 1.059, 0.446, 0.598, 0.486, 0.760, 0.516, 2.269, 0.714, 3.617, 1.812, 1.617, 5.486, 1.306, 1.577, 1.571, 2.932, 0.699, 0.225, 1.977, 0.727, 2.327, 1.465, 1.780, 2.702, 3.474, 1.010, 2.249, 0.851, 2.575, 1.246, 0.267, 0.442, 2.201, 1.061, 1.800, 2.926, 2.404, 1.972, 3.805, 1.420, 1.732, 3.330, 1.737, 3.046, 1.947, 1.491, 3.886, 1.509, 5.971, 6.864, 6.827, 6.102, 5.626, 4.403, 2.613, 8.514, 8.582, 7.718, 5.843, 6.580, 1.913, 2.128, 0.622, 1.463, 5.250, 2.121, 5.013, 0.449, 0.965, 0.660, 0.599, 3.442, 1.084, 0.298, 0.773, 0.959, 1.195, 1.147, 2.862, 1.467, 0.360, 0.251, 1.381, 0.502, 1.891, 2.178, 0.684, 0.757, 0.706, 0.365, 0.944, 0.762, 1.358, 1.143, 1.928, 0.911, 1.293, 0.580, 2.075, 1.656, 1.155, 0.761, 2.980, 4.528, 3.256, 2.438, 4.265, 3.096, 3.131, 2.705, 1.680, 1.538, 0.391, 1.470, 1.866, 1.315, 2.187, 1.805, 2.207, 6.526, 2.734, 0.444, 1.237, 0.861, 0.307, 0.038, 1.466, 1.704, 0.227, 0.272, 1.777, 2.685, 1.734, 0.639, 1.310, -0.185, 0.282, 1.579, 0.306, 0.548, 0.421, 0.533, 1.737, 1.249, 1.631, 0.492, -0.175, 0.523, 0.740, 0.123, 1.332 ] "N12": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.254 mue: 0.123 mse: -0.059 values: [ 1.425, 0.851, 0.588, 0.784, 0.590, 0.923, 0.581, 2.245, 0.667, 3.799, 1.897, 1.785, 5.335, 1.342, 1.673, 1.609, 2.929, 0.835, 0.052, 1.825, 0.871, 2.196, 1.517, 1.862, 2.788, 3.568, 1.038, 2.323, 0.799, 2.764, 1.422, 0.362, 0.668, 2.366, 1.121, 1.868, 2.989, 2.661, 2.096, 3.931, 1.440, 1.821, 3.464, 1.760, 2.956, 2.066, 1.546, 3.875, 1.580, 5.952, 6.907, 6.821, 6.159, 5.483, 4.390, 2.678, 8.458, 8.564, 7.780, 5.569, 6.534, 1.982, 2.275, 0.697, 1.506, 5.242, 2.167, 5.123, 0.515, 1.021, 0.661, 0.649, 3.623, 1.142, 0.334, 0.983, 1.019, 1.297, 1.328, 2.985, 1.562, 0.189, 0.346, 1.508, 0.520, 1.907, 2.454, 0.859, 0.692, 0.688, 0.370, 0.717, 0.565, 1.411, 1.309, 1.988, 0.973, 1.384, 0.578, 2.135, 1.733, 1.297, 0.803, 3.110, 4.678, 3.419, 2.459, 4.194, 3.128, 3.096, 1.980, 1.771, 1.674, 0.485, 1.599, 1.989, 1.352, 2.198, 1.926, 2.345, 5.515, 2.810, 0.456, 1.058, 0.761, 0.053, 0.198, 1.495, 1.751, 0.095, 0.330, 1.611, 2.685, 1.679, 0.600, 1.289, -0.013, 0.341, 1.648, 0.348, 0.725, 0.451, 0.579, 1.850, 1.318, 1.800, 0.524, -0.140, 0.702, 0.788, 0.150, 1.390 ] "HCTH120": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.193 mue: 0.130 mse: -0.078 values: [ 1.378, 1.005, 0.508, 0.653, 0.537, 0.806, 0.554, 2.272, 0.693, 3.684, 1.837, 1.660, 5.478, 1.312, 1.599, 1.575, 2.935, 0.754, 0.174, 1.942, 0.775, 2.298, 1.499, 1.796, 2.715, 3.484, 1.009, 2.257, 0.823, 2.648, 1.317, 0.295, 0.500, 2.253, 1.077, 1.814, 2.951, 2.480, 2.009, 3.839, 1.431, 1.754, 3.360, 1.739, 3.015, 1.977, 1.497, 3.890, 1.522, 5.986, 6.899, 6.843, 6.127, 5.625, 4.411, 2.621, 8.543, 8.598, 7.766, 5.762, 6.590, 1.922, 2.163, 0.642, 1.466, 5.237, 2.122, 5.050, 0.472, 0.961, 0.667, 0.589, 3.511, 1.095, 0.330, 0.849, 0.968, 1.254, 1.191, 2.953, 1.505, 0.316, 0.123, 1.472, 0.521, 1.744, 2.141, 0.643, 0.790, 0.687, 0.348, 0.874, 0.707, 1.407, 1.195, 1.947, 0.895, 1.342, 0.592, 2.098, 1.686, 1.212, 0.789, 3.027, 4.556, 3.284, 2.451, 4.223, 2.999, 3.143, 3.033, 1.697, 1.590, 0.374, 1.488, 1.890, 1.325, 2.194, 1.833, 2.283, 6.408, 2.744, 0.152, 1.200, 0.827, 0.237, 0.084, 1.485, 1.716, 0.190, 0.285, 1.759, 2.730, 1.759, 0.635, 1.335, -0.146, 0.304, 1.596, 0.434, 0.665, 0.435, 0.534, 1.846, 1.339, 1.717, 0.569, -0.108, 0.611, 0.751, 0.118, 1.426 ] "BP86": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.220 mue: 0.144 mse: -0.080 values: [ 1.361, 1.061, 0.448, 0.608, 0.489, 0.768, 0.518, 2.272, 0.719, 3.639, 1.823, 1.637, 5.579, 1.321, 1.597, 1.572, 2.961, 0.719, 0.216, 2.003, 0.765, 2.330, 1.461, 1.796, 2.732, 3.509, 1.026, 2.270, 0.846, 2.594, 1.243, 0.265, 0.463, 2.231, 1.065, 1.818, 2.950, 2.433, 1.995, 3.842, 1.429, 1.745, 3.359, 1.754, 3.063, 1.968, 1.497, 3.903, 1.522, 5.996, 6.891, 6.867, 6.126, 5.703, 4.424, 2.639, 8.635, 8.674, 7.831, 5.956, 6.615, 1.921, 2.150, 0.633, 1.477, 5.260, 2.146, 5.057, 0.468, 0.952, 0.671, 0.589, 3.483, 1.085, 0.305, 0.799, 0.958, 1.210, 1.160, 2.912, 1.493, 0.386, 0.262, 1.449, 0.505, 1.897, 2.196, 0.677, 0.770, 0.724, 0.378, 0.939, 0.767, 1.400, 1.155, 1.951, 0.896, 1.332, 0.589, 2.120, 1.676, 1.137, 0.761, 3.004, 4.563, 3.274, 2.471, 4.273, 3.137, 3.174, 2.319, 1.680, 1.560, 0.373, 1.497, 1.887, 1.329, 2.211, 1.821, 2.246, 6.668, 2.767, 0.079, 1.276, 0.861, 0.312, 0.032, 1.482, 1.722, 0.224, 0.269, 1.742, 2.730, 1.770, 0.635, 1.345, -0.191, 0.280, 1.595, 0.302, 0.565, 0.412, 0.524, 1.773, 1.255, 1.690, 0.496, -0.184, 0.540, 0.740, 0.100, 1.357 ] "SVWN1RPA": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.263 mue: 0.154 mse: -0.053 values: [ 1.475, 1.036, 0.433, 0.650, 0.478, 0.814, 0.492, 2.270, 0.771, 3.712, 1.857, 1.695, 5.556, 1.363, 1.656, 1.597, 3.020, 0.776, 0.223, 2.092, 0.869, 2.321, 1.449, 1.859, 2.819, 3.632, 1.098, 2.382, 0.908, 2.630, 1.203, 0.270, 0.529, 2.292, 1.108, 1.896, 3.004, 2.497, 2.035, 3.915, 1.421, 1.797, 3.449, 1.822, 3.130, 2.037, 1.531, 3.953, 1.570, 5.918, 6.840, 6.814, 6.093, 5.633, 4.329, 2.729, 8.517, 8.578, 7.779, 5.715, 6.501, 1.947, 2.213, 0.658, 1.529, 5.276, 2.225, 5.161, 0.522, 1.014, 0.656, 0.648, 3.595, 1.139, 0.299, 0.858, 1.012, 1.269, 1.249, 2.999, 1.527, 0.354, 0.223, 1.587, 0.532, 1.880, 2.224, 0.629, 0.779, 0.781, 0.447, 0.952, 0.778, 1.473, 1.172, 2.003, 0.890, 1.474, 0.623, 2.315, 1.704, 1.128, 0.744, 3.148, 4.677, 3.215, 2.578, 4.189, 3.269, 3.361, 1.809, 1.661, 1.607, 0.339, 1.579, 1.952, 1.379, 2.312, 1.872, 2.335, 6.626, 2.875, -0.179, 1.388, 0.861, 0.343, -0.008, 1.532, 1.786, 0.243, 0.278, 1.620, 2.822, 1.870, 0.631, 1.468, -0.251, 0.266, 1.650, 0.286, 0.616, 0.445, 0.576, 1.838, 1.289, 1.814, 0.485, -0.223, 0.579, 0.781, 0.121, 1.413 ] "SPZ81": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.270 mue: 0.161 mse: -0.059 values: [ 1.459, 1.046, 0.425, 0.638, 0.474, 0.805, 0.486, 2.276, 0.776, 3.706, 1.856, 1.685, 5.510, 1.362, 1.651, 1.602, 3.021, 0.765, 0.230, 2.094, 0.851, 2.332, 1.449, 1.854, 2.816, 3.627, 1.099, 2.379, 0.908, 2.622, 1.199, 0.263, 0.512, 2.281, 1.106, 1.895, 3.002, 2.480, 2.030, 3.904, 1.417, 1.794, 3.445, 1.820, 3.137, 2.031, 1.530, 3.958, 1.567, 5.908, 6.826, 6.803, 6.085, 5.610, 4.319, 2.727, 8.489, 8.559, 7.760, 5.671, 6.490, 1.948, 2.205, 0.653, 1.526, 5.279, 2.223, 5.152, 0.513, 1.020, 0.651, 0.651, 3.582, 1.139, 0.294, 0.841, 1.011, 1.261, 1.237, 2.980, 1.520, 0.338, 0.204, 1.594, 0.540, 1.854, 2.208, 0.614, 0.782, 0.785, 0.452, 0.966, 0.786, 1.473, 1.158, 2.000, 0.900, 1.479, 0.624, 2.310, 1.699, 1.114, 0.741, 3.145, 4.667, 3.203, 2.575, 4.192, 3.279, 3.357, 1.762, 1.666, 1.597, 0.348, 1.569, 1.945, 1.376, 2.310, 1.867, 2.318, 6.563, 2.872, -0.165, 1.389, 0.870, 0.353, -0.013, 1.530, 1.782, 0.249, 0.277, 1.636, 2.811, 1.860, 0.634, 1.460, -0.257, 0.265, 1.647, 0.264, 0.595, 0.447, 0.579, 1.816, 1.276, 1.788, 0.473, -0.236, 0.560, 0.780, 0.128, 1.394 ] "wB97": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.123 mue: 0.079 mse: 0.054 values: [ 1.311, 1.001, 0.730, 0.788, 0.709, 0.918, 0.770, 2.370, 0.614, 3.908, 1.932, 1.783, 5.892, 1.416, 1.718, 1.648, 2.954, 0.879, 0.082, 1.885, 0.651, 2.343, 1.661, 1.886, 2.778, 3.572, 0.967, 2.205, 0.896, 2.909, 1.702, 0.488, 0.652, 2.492, 1.151, 1.840, 3.092, 2.990, 2.175, 4.022, 1.492, 1.802, 3.418, 1.639, 3.010, 2.051, 1.533, 3.945, 1.581, 6.148, 7.165, 7.017, 6.266, 5.953, 4.556, 2.783, 9.073, 8.929, 8.099, 6.896, 6.717, 1.982, 2.296, 0.722, 1.581, 5.326, 2.200, 5.486, 0.581, 1.131, 0.612, 0.706, 3.859, 1.220, 0.378, 0.997, 1.074, 1.378, 1.290, 3.290, 1.676, 0.241, 0.149, 1.681, 0.583, 2.153, 2.425, 0.987, 0.800, 0.707, 0.324, 0.785, 0.639, 1.533, 1.331, 2.111, 0.929, 1.518, 0.649, 2.075, 1.883, 1.584, 0.886, 3.056, 4.680, 3.408, 2.533, 4.518, 2.369, 2.541, 4.474, 1.862, 1.792, 0.334, 1.718, 1.961, 1.420, 2.192, 1.917, 2.608, 7.158, 2.934, 0.226, 1.113, 0.767, 0.134, 0.169, 1.574, 1.833, 0.110, 0.391, 2.102, 3.026, 1.852, 0.530, 1.281, -0.003, 0.338, 1.667, 0.604, 0.776, 0.518, 0.646, 2.140, 1.552, 1.814, 0.865, 0.114, 0.781, 0.835, 0.218, 1.646 ] "wB97X": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.114 mue: 0.070 mse: 0.047 values: [ 1.339, 1.004, 0.694, 0.779, 0.680, 0.909, 0.726, 2.353, 0.621, 3.885, 1.924, 1.772, 5.862, 1.411, 1.709, 1.637, 2.983, 0.866, 0.089, 1.925, 0.715, 2.338, 1.639, 1.882, 2.778, 3.570, 0.960, 2.197, 0.895, 2.879, 1.615, 0.452, 0.647, 2.477, 1.134, 1.825, 3.087, 2.950, 2.171, 4.024, 1.491, 1.805, 3.423, 1.662, 3.030, 2.061, 1.537, 3.952, 1.584, 6.162, 7.151, 7.030, 6.286, 5.935, 4.574, 2.778, 9.059, 8.942, 8.119, 6.836, 6.740, 1.983, 2.290, 0.711, 1.572, 5.340, 2.195, 5.448, 0.574, 1.093, 0.634, 0.677, 3.838, 1.193, 0.378, 0.993, 1.048, 1.349, 1.283, 3.267, 1.681, 0.327, 0.169, 1.654, 0.549, 2.220, 2.450, 0.990, 0.777, 0.702, 0.327, 0.783, 0.647, 1.532, 1.330, 2.101, 0.926, 1.489, 0.622, 2.071, 1.877, 1.609, 0.880, 3.029, 4.681, 3.411, 2.532, 4.503, 2.443, 2.554, 4.449, 1.845, 1.783, 0.342, 1.707, 1.970, 1.414, 2.185, 1.919, 2.578, 7.137, 2.931, 0.216, 1.122, 0.780, 0.117, 0.168, 1.571, 1.827, 0.108, 0.377, 2.022, 3.001, 1.846, 0.516, 1.276, 0.011, 0.332, 1.667, 0.554, 0.758, 0.501, 0.620, 2.103, 1.513, 1.864, 0.787, 0.066, 0.764, 0.816, 0.198, 1.598 ] "wB97X-D3": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.108 mue: 0.064 mse: 0.040 values: [ 1.318, 1.007, 0.672, 0.766, 0.661, 0.897, 0.702, 2.344, 0.629, 3.868, 1.918, 1.759, 5.833, 1.400, 1.696, 1.632, 2.986, 0.851, 0.091, 1.923, 0.739, 2.332, 1.621, 1.876, 2.775, 3.564, 0.964, 2.204, 0.886, 2.856, 1.579, 0.434, 0.638, 2.459, 1.128, 1.825, 3.076, 2.911, 2.160, 4.016, 1.489, 1.805, 3.422, 1.673, 3.029, 2.061, 1.538, 3.949, 1.582, 6.153, 7.130, 7.020, 6.281, 5.909, 4.570, 2.763, 9.035, 8.932, 8.110, 6.799, 6.742, 1.984, 2.280, 0.702, 1.563, 5.343, 2.190, 5.404, 0.562, 1.079, 0.637, 0.670, 3.804, 1.181, 0.373, 0.978, 1.040, 1.330, 1.271, 3.220, 1.664, 0.339, 0.220, 1.654, 0.544, 2.214, 2.464, 0.982, 0.768, 0.706, 0.333, 0.786, 0.651, 1.516, 1.317, 2.084, 0.935, 1.483, 0.618, 2.067, 1.858, 1.562, 0.869, 3.024, 4.674, 3.410, 2.525, 4.525, 2.511, 2.598, 4.398, 1.838, 1.766, 0.363, 1.689, 1.971, 1.404, 2.181, 1.916, 2.540, 7.095, 2.914, 0.479, 1.123, 0.781, 0.117, 0.165, 1.560, 1.816, 0.109, 0.366, 1.987, 2.959, 1.827, 0.517, 1.273, 0.010, 0.329, 1.663, 0.519, 0.736, 0.491, 0.611, 2.062, 1.477, 1.859, 0.742, 0.036, 0.745, 0.808, 0.194, 1.562 ] "wB97XrV": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.090 mue: 0.060 mse: 0.033 values: [ 1.330, 0.993, 0.669, 0.769, 0.661, 0.903, 0.713, 2.343, 0.625, 3.863, 1.913, 1.771, 5.778, 1.401, 1.702, 1.626, 2.981, 0.869, 0.078, 1.924, 0.729, 2.329, 1.642, 1.875, 2.766, 3.562, 0.954, 2.193, 0.884, 2.862, 1.581, 0.450, 0.652, 2.471, 1.128, 1.816, 3.081, 2.957, 2.168, 4.011, 1.486, 1.802, 3.411, 1.650, 3.010, 2.055, 1.532, 3.941, 1.580, 6.090, 7.073, 6.962, 6.244, 5.846, 4.519, 2.760, 8.945, 8.852, 8.061, 6.598, 6.695, 1.974, 2.286, 0.710, 1.563, 5.321, 2.185, 5.412, 0.575, 1.080, 0.637, 0.667, 3.830, 1.182, 0.379, 0.995, 1.038, 1.338, 1.270, 3.252, 1.685, 0.351, 0.233, 1.640, 0.558, 2.220, 2.467, 0.972, 0.782, 0.723, 0.343, 0.780, 0.632, 1.502, 1.315, 2.090, 0.918, 1.505, 0.636, 2.074, 1.873, 1.504, 0.855, 3.046, 4.669, 3.401, 2.530, 4.499, 2.466, 2.571, 4.150, 1.829, 1.767, 0.335, 1.697, 1.963, 1.405, 2.181, 1.917, 2.572, 7.043, 2.911, 0.476, 1.143, 0.778, 0.125, 0.174, 1.546, 1.809, 0.107, 0.378, 2.011, 2.997, 1.840, 0.516, 1.285, 0.009, 0.336, 1.658, 0.516, 0.731, 0.484, 0.607, 2.080, 1.487, 1.881, 0.753, 0.045, 0.757, 0.807, 0.188, 1.564 ] "wB97MrV": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.113 mue: 0.065 mse: 0.000 values: [ 1.547, 0.921, 0.595, 0.732, 0.612, 0.876, 0.690, 2.354, 0.645, 3.829, 1.877, 1.751, 5.675, 1.383, 1.683, 1.570, 2.994, 0.876, 0.058, 1.955, 0.792, 2.315, 1.661, 1.861, 2.757, 3.539, 0.925, 2.145, 0.825, 2.820, 1.467, 0.402, 0.634, 2.432, 1.097, 1.786, 3.057, 2.931, 2.148, 3.978, 1.468, 1.796, 3.405, 1.640, 2.985, 2.047, 1.520, 3.923, 1.572, 6.061, 7.005, 6.915, 6.218, 5.757, 4.485, 2.730, 8.815, 8.770, 8.001, 6.389, 6.658, 1.953, 2.271, 0.702, 1.543, 5.316, 2.170, 5.364, 0.576, 0.929, 0.733, 0.547, 3.761, 1.109, 0.405, 1.024, 0.971, 1.286, 1.244, 3.351, 1.724, 0.508, 0.335, 1.518, 0.529, 2.212, 2.464, 0.909, 0.771, 0.716, 0.346, 0.781, 0.601, 1.466, 1.294, 2.056, 0.806, 1.588, 0.628, 2.062, 1.885, 1.531, 0.828, 2.977, 4.647, 3.395, 2.503, 4.316, 2.465, 2.528, 2.658, 1.744, 1.730, 0.241, 1.673, 1.951, 1.395, 2.171, 1.913, 2.565, 6.911, 2.878, 0.158, 1.162, 0.763, 0.130, 0.174, 1.541, 1.794, 0.112, 0.366, 1.992, 3.047, 1.866, 0.536, 1.298, 0.013, 0.342, 1.654, 0.538, 0.753, 0.391, 0.490, 2.096, 1.502, 1.982, 0.741, 0.036, 0.768, 0.754, 0.024, 1.560 ] "camb3lyp": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.103 mue: 0.069 mse: 0.027 values: [ 1.488, 0.944, 0.647, 0.798, 0.646, 0.935, 0.683, 2.322, 0.625, 3.867, 1.908, 1.809, 5.710, 1.408, 1.727, 1.599, 3.021, 0.917, 0.058, 1.975, 0.836, 2.298, 1.638, 1.895, 2.800, 3.600, 0.957, 2.205, 0.854, 2.869, 1.502, 0.419, 0.694, 2.492, 1.119, 1.821, 3.094, 2.952, 2.186, 4.031, 1.477, 1.825, 3.455, 1.680, 3.015, 2.084, 1.541, 3.940, 1.600, 6.048, 7.005, 6.924, 6.217, 5.773, 4.454, 2.775, 8.807, 8.776, 8.007, 6.284, 6.635, 1.971, 2.315, 0.724, 1.568, 5.307, 2.204, 5.405, 0.608, 1.004, 0.704, 0.606, 3.860, 1.149, 0.405, 1.068, 1.008, 1.348, 1.312, 3.333, 1.737, 0.438, 0.280, 1.559, 0.511, 2.278, 2.500, 0.945, 0.763, 0.707, 0.337, 0.743, 0.600, 1.507, 1.358, 2.098, 0.859, 1.424, 0.615, 2.117, 1.907, 1.544, 0.867, 3.065, 4.718, 3.443, 2.547, 4.372, 2.530, 2.667, 3.156, 1.782, 1.788, 0.283, 1.721, 1.991, 1.418, 2.196, 1.944, 2.616, 6.974, 2.929, 0.081, 1.183, 0.779, 0.100, 0.192, 1.562, 1.821, 0.089, 0.389, 1.874, 3.046, 1.889, 0.498, 1.335, 0.024, 0.340, 1.678, 0.560, 0.811, 0.437, 0.547, 2.150, 1.527, 2.015, 0.749, 0.054, 0.821, 0.782, 0.106, 1.630 ] "M05": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.095 mue: 0.065 mse: -0.012 values: [ 1.434, 0.896, 0.588, 0.756, 0.583, 0.887, 0.655, 2.331, 0.650, 3.873, 1.892, 1.768, 5.620, 1.351, 1.674, 1.591, 2.994, 0.872, 0.050, 1.892, 0.899, 2.265, 1.668, 1.858, 2.750, 3.515, 0.981, 2.209, 0.917, 2.838, 1.449, 0.346, 0.630, 2.415, 1.103, 1.812, 3.025, 2.742, 2.113, 3.919, 1.459, 1.814, 3.436, 1.690, 2.920, 2.034, 1.519, 3.913, 1.561, 6.033, 6.982, 6.923, 6.215, 5.747, 4.478, 2.681, 8.688, 8.718, 7.945, 6.100, 6.656, 1.957, 2.267, 0.703, 1.518, 5.203, 2.145, 5.227, 0.538, 1.008, 0.683, 0.619, 3.668, 1.124, 0.384, 1.025, 0.996, 1.293, 1.320, 3.244, 1.649, 0.216, 0.195, 1.519, 0.566, 1.872, 2.312, 0.699, 0.839, 0.695, 0.329, 0.758, 0.576, 1.484, 1.293, 2.032, 0.891, 1.476, 0.653, 2.074, 1.816, 1.378, 0.871, 3.066, 4.648, 3.411, 2.483, 4.306, 2.587, 2.543, 3.526, 1.794, 1.746, 0.310, 1.592, 1.929, 1.355, 2.127, 1.910, 2.524, 6.742, 2.802, 0.566, 1.131, 0.736, 0.115, 0.207, 1.554, 1.775, 0.098, 0.366, 1.929, 2.888, 1.779, 0.558, 1.226, 0.032, 0.358, 1.657, 0.493, 0.784, 0.436, 0.559, 2.064, 1.547, 1.882, 0.726, 0.006, 0.777, 0.776, 0.161, 1.561 ] "M05-2X": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.114 mue: 0.085 mse: 0.056 values: [ 1.618, 0.862, 0.735, 0.900, 0.705, 1.024, 0.781, 2.309, 0.579, 4.005, 1.915, 1.846, 5.705, 1.417, 1.748, 1.621, 3.065, 0.975, -0.014, 1.994, 0.946, 2.286, 1.707, 1.921, 2.814, 3.613, 0.961, 2.190, 0.833, 3.020, 1.550, 0.412, 0.737, 2.603, 1.111, 1.801, 3.128, 3.067, 2.265, 4.116, 1.524, 1.851, 3.482, 1.669, 2.973, 2.121, 1.541, 3.954, 1.610, 6.064, 7.024, 6.953, 6.289, 5.831, 4.526, 2.783, 8.907, 8.862, 8.139, 6.506, 6.702, 1.954, 2.329, 0.734, 1.584, 5.255, 2.207, 5.457, 0.642, 1.008, 0.696, 0.613, 4.023, 1.159, 0.392, 1.150, 1.013, 1.397, 1.362, 3.503, 1.816, 0.472, 0.142, 1.598, 0.576, 2.172, 2.500, 0.820, 0.804, 0.722, 0.333, 0.637, 0.512, 1.489, 1.422, 2.144, 0.827, 1.535, 0.637, 2.085, 1.981, 1.595, 0.929, 3.121, 4.734, 3.459, 2.554, 4.434, 2.397, 2.295, 3.623, 1.776, 1.879, 0.233, 1.762, 2.029, 1.429, 2.157, 1.958, 2.760, 7.038, 2.935, 0.143, 1.148, 0.692, -0.008, 0.285, 1.562, 1.833, 0.040, 0.428, 1.892, 3.149, 1.959, 0.476, 1.350, 0.142, 0.393, 1.692, 0.586, 0.881, 0.435, 0.553, 2.269, 1.608, 2.213, 0.710, 0.058, 0.893, 0.784, 0.061, 1.704 ] "M08-SO": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.121 mue: 0.075 mse: 0.020 values: [ 1.537, 0.831, 0.647, 0.831, 0.648, 0.961, 0.712, 2.300, 0.626, 3.931, 1.880, 1.810, 5.706, 1.385, 1.719, 1.579, 2.975, 0.952, -0.028, 1.910, 0.879, 2.210, 1.678, 1.909, 2.805, 3.566, 0.949, 2.140, 0.833, 2.922, 1.501, 0.434, 0.758, 2.506, 1.099, 1.789, 3.060, 3.075, 2.205, 4.017, 1.463, 1.849, 3.485, 1.625, 2.917, 2.099, 1.539, 3.870, 1.607, 6.057, 7.007, 6.922, 6.259, 5.737, 4.496, 2.741, 8.818, 8.786, 8.070, 6.457, 6.670, 1.940, 2.305, 0.721, 1.560, 5.262, 2.184, 5.376, 0.633, 0.981, 0.726, 0.593, 3.887, 1.129, 0.396, 1.139, 0.992, 1.363, 1.364, 3.415, 1.791, 0.399, 0.168, 1.550, 0.509, 2.296, 2.589, 0.953, 0.772, 0.683, 0.315, 0.651, 0.498, 1.435, 1.388, 2.071, 0.813, 1.566, 0.578, 2.088, 1.951, 1.535, 0.837, 3.044, 4.680, 3.445, 2.491, 4.329, 2.436, 2.484, 2.708, 1.733, 1.792, 0.241, 1.742, 2.000, 1.406, 2.193, 1.955, 2.669, 6.899, 2.901, 0.274, 1.139, 0.710, 0.009, 0.244, 1.526, 1.799, 0.058, 0.419, 1.855, 3.052, 1.900, 0.495, 1.373, 0.091, 0.348, 1.684, 0.596, 0.876, 0.332, 0.489, 2.198, 1.520, 2.157, 0.722, 0.038, 0.876, 0.746, 0.054, 1.677 ] "wM05-D": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.098 mue: 0.060 mse: 0.027 values: [ 1.446, 0.964, 0.580, 0.739, 0.597, 0.879, 0.677, 2.340, 0.672, 3.865, 1.849, 1.737, 5.802, 1.385, 1.684, 1.572, 3.018, 0.880, 0.075, 2.006, 0.838, 2.300, 1.636, 1.888, 2.790, 3.574, 0.946, 2.173, 0.901, 2.824, 1.412, 0.361, 0.635, 2.417, 1.101, 1.795, 3.048, 2.903, 2.138, 4.005, 1.474, 1.819, 3.443, 1.661, 3.013, 2.064, 1.529, 3.932, 1.586, 6.140, 7.064, 6.969, 6.276, 5.888, 4.556, 2.746, 8.996, 8.903, 8.135, 6.797, 6.738, 1.938, 2.259, 0.692, 1.562, 5.329, 2.189, 5.376, 0.590, 0.981, 0.711, 0.598, 3.800, 1.131, 0.376, 1.028, 0.994, 1.285, 1.241, 3.316, 1.722, 0.430, 0.205, 1.590, 0.512, 2.168, 2.430, 0.837, 0.760, 0.691, 0.334, 0.746, 0.620, 1.492, 1.320, 2.048, 0.810, 1.434, 0.617, 2.050, 1.902, 1.538, 0.858, 3.009, 4.685, 3.427, 2.487, 4.522, 2.493, 2.543, 4.268, 1.693, 1.741, 0.233, 1.675, 1.970, 1.401, 2.188, 1.911, 2.572, 7.060, 2.888, 0.373, 1.172, 0.749, 0.093, 0.188, 1.547, 1.807, 0.110, 0.381, 1.938, 3.047, 1.909, 0.531, 1.353, 0.029, 0.335, 1.666, 0.519, 0.771, 0.416, 0.535, 2.120, 1.500, 2.023, 0.680, 0.007, 0.779, 0.766, 0.082, 1.599 ] "wM06-D3": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.100 mue: 0.063 mse: 0.036 values: [ 1.429, 0.979, 0.631, 0.756, 0.641, 0.895, 0.705, 2.353, 0.649, 3.868, 1.881, 1.754, 5.840, 1.406, 1.703, 1.608, 2.986, 0.872, 0.091, 1.988, 0.737, 2.315, 1.651, 1.887, 2.785, 3.575, 0.951, 2.182, 0.920, 2.836, 1.491, 0.411, 0.642, 2.434, 1.124, 1.812, 3.061, 2.955, 2.148, 4.012, 1.468, 1.810, 3.429, 1.648, 3.040, 2.062, 1.535, 3.936, 1.589, 6.160, 7.114, 7.001, 6.280, 5.895, 4.558, 2.773, 9.049, 8.928, 8.142, 6.754, 6.736, 1.959, 2.274, 0.703, 1.570, 5.327, 2.193, 5.452, 0.587, 1.057, 0.668, 0.647, 3.845, 1.179, 0.376, 1.021, 1.031, 1.345, 1.269, 3.333, 1.716, 0.420, 0.177, 1.685, 0.511, 2.277, 2.466, 0.958, 0.747, 0.696, 0.341, 0.762, 0.631, 1.538, 1.331, 2.071, 0.847, 1.497, 0.620, 2.062, 1.906, 1.625, 0.847, 3.002, 4.684, 3.418, 2.501, 4.492, 2.449, 2.562, 3.939, 1.739, 1.751, 0.250, 1.706, 1.963, 1.417, 2.212, 1.914, 2.596, 7.110, 2.927, -0.088, 1.151, 0.757, 0.108, 0.172, 1.566, 1.819, 0.128, 0.385, 2.019, 3.062, 1.908, 0.549, 1.349, 0.009, 0.330, 1.667, 0.539, 0.763, 0.458, 0.585, 2.124, 1.503, 1.960, 0.726, 0.031, 0.771, 0.796, 0.152, 1.598 ] "N12-SX": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.108 mue: 0.077 mse: 0.028 values: [ 1.351, 0.899, 0.651, 0.830, 0.636, 0.959, 0.671, 2.298, 0.641, 3.928, 1.925, 1.825, 5.744, 1.395, 1.735, 1.636, 3.013, 0.882, 0.020, 1.888, 0.896, 2.259, 1.567, 1.923, 2.831, 3.626, 1.005, 2.271, 0.843, 2.898, 1.520, 0.417, 0.728, 2.492, 1.132, 1.850, 3.083, 2.917, 2.189, 4.048, 1.481, 1.853, 3.497, 1.725, 2.980, 2.118, 1.575, 3.942, 1.627, 6.051, 7.033, 6.949, 6.265, 5.765, 4.498, 2.774, 8.854, 8.821, 8.057, 6.304, 6.667, 2.005, 2.333, 0.730, 1.572, 5.304, 2.210, 5.353, 0.593, 1.073, 0.666, 0.680, 3.822, 1.178, 0.341, 1.025, 1.043, 1.309, 1.328, 3.176, 1.672, 0.240, 0.302, 1.553, 0.523, 2.144, 2.523, 0.902, 0.750, 0.673, 0.322, 0.691, 0.570, 1.493, 1.393, 2.078, 0.975, 1.416, 0.601, 2.126, 1.861, 1.585, 0.915, 3.112, 4.759, 3.478, 2.522, 4.473, 2.718, 2.761, 3.295, 1.821, 1.813, 0.421, 1.731, 2.042, 1.407, 2.199, 1.971, 2.528, 6.913, 2.931, 0.400, 1.104, 0.755, 0.031, 0.205, 1.578, 1.833, 0.050, 0.390, 1.719, 2.891, 1.798, 0.487, 1.302, 0.050, 0.324, 1.705, 0.472, 0.786, 0.505, 0.623, 2.065, 1.517, 1.951, 0.638, -0.028, 0.788, 0.814, 0.215, 1.597 ] "HFLYP": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.305 mue: 0.237 mse: 0.169 values: [ 1.481, 0.772, 0.948, 1.078, 0.874, 1.175, 0.934, 2.389, 0.509, 4.344, 2.059, 2.014, 6.010, 1.458, 1.846, 1.679, 3.131, 1.175, -0.303, 1.660, 0.964, 2.289, 1.835, 2.011, 2.870, 3.667, 0.938, 2.214, 0.797, 3.388, 2.007, 0.600, 0.977, 2.900, 1.198, 1.871, 3.319, 3.830, 2.515, 4.314, 1.642, 1.949, 3.602, 1.611, 2.812, 2.275, 1.628, 4.066, 1.702, 6.183, 7.250, 7.085, 6.441, 5.969, 4.643, 2.861, 9.187, 9.031, 8.306, 6.894, 6.803, 2.094, 2.554, 0.833, 1.637, 5.341, 2.235, 5.604, 0.761, 1.095, 0.751, 0.650, 4.310, 1.243, 0.495, 1.383, 1.079, 1.494, 1.491, 3.855, 2.052, 0.475, 0.303, 1.524, 0.498, 2.886, 3.026, 1.451, 0.772, 0.645, 0.249, 0.385, 0.301, 1.537, 1.668, 2.270, 0.999, 1.421, 0.603, 2.034, 2.162, 2.203, 1.233, 3.124, 4.845, 3.557, 2.578, 4.612, 2.176, 1.990, 4.354, 2.025, 2.230, 0.300, 1.929, 2.214, 1.489, 2.003, 2.176, 3.125, 7.360, 3.055, 0.431, 0.807, 0.715, -0.327, 0.501, 1.649, 1.906, -0.272, 0.646, 1.552, 2.971, 1.701, 0.080, 0.909, 0.432, 0.432, 1.785, 0.855, 1.092, 0.502, 0.605, 2.673, 1.936, 2.436, 1.137, 0.389, 1.191, 0.848, 0.195, 1.942 ] "HSEHJS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.104 mue: 0.064 mse: -0.013 values: [ 1.402, 0.974, 0.588, 0.747, 0.591, 0.888, 0.627, 2.296, 0.664, 3.819, 1.884, 1.734, 5.700, 1.357, 1.661, 1.607, 2.987, 0.821, 0.102, 1.941, 0.808, 2.303, 1.592, 1.857, 2.762, 3.548, 1.001, 2.256, 0.859, 2.793, 1.428, 0.367, 0.611, 2.394, 1.109, 1.831, 3.036, 2.764, 2.119, 3.962, 1.466, 1.801, 3.416, 1.699, 3.017, 2.046, 1.534, 3.932, 1.571, 6.028, 6.986, 6.923, 6.217, 5.752, 4.486, 2.704, 8.776, 8.765, 7.991, 6.183, 6.670, 1.968, 2.245, 0.679, 1.525, 5.287, 2.167, 5.255, 0.533, 1.018, 0.660, 0.632, 3.709, 1.142, 0.351, 0.955, 1.007, 1.291, 1.265, 3.149, 1.621, 0.374, 0.255, 1.412, 0.509, 2.179, 2.409, 0.866, 0.752, 0.693, 0.333, 0.785, 0.644, 1.406, 1.303, 2.027, 0.919, 1.331, 0.593, 2.041, 1.797, 1.477, 0.855, 3.046, 4.660, 3.406, 2.485, 4.358, 2.687, 2.683, 3.010, 1.770, 1.718, 0.359, 1.644, 1.956, 1.371, 2.155, 1.902, 2.457, 6.914, 2.852, 0.336, 1.116, 0.794, 0.117, 0.171, 1.530, 1.776, 0.112, 0.353, 1.881, 2.879, 1.786, 0.501, 1.245, 0.017, 0.326, 1.647, 0.472, 0.720, 0.452, 0.569, 1.992, 1.435, 1.871, 0.643, -0.012, 0.724, 0.780, 0.147, 1.506 ] "B97-1": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.106 mue: 0.067 mse: -0.022 values: [ 1.399, 0.972, 0.579, 0.727, 0.588, 0.868, 0.616, 2.298, 0.645, 3.771, 1.875, 1.727, 5.684, 1.352, 1.654, 1.589, 2.982, 0.817, 0.098, 1.929, 0.799, 2.306, 1.581, 1.844, 2.748, 3.528, 0.981, 2.228, 0.804, 2.764, 1.418, 0.357, 0.595, 2.383, 1.094, 1.812, 3.025, 2.736, 2.112, 3.945, 1.465, 1.789, 3.399, 1.696, 3.001, 2.030, 1.524, 3.917, 1.561, 6.039, 6.975, 6.918, 6.210, 5.752, 4.485, 2.688, 8.755, 8.755, 7.976, 6.151, 6.671, 1.959, 2.235, 0.677, 1.514, 5.292, 2.155, 5.226, 0.524, 0.969, 0.686, 0.592, 3.670, 1.113, 0.364, 0.949, 0.979, 1.270, 1.242, 3.128, 1.624, 0.328, 0.188, 1.560, 0.536, 1.974, 2.323, 0.781, 0.789, 0.707, 0.345, 0.791, 0.639, 1.453, 1.275, 2.020, 0.900, 1.432, 0.617, 2.070, 1.802, 1.341, 0.828, 3.045, 4.631, 3.384, 2.492, 4.340, 2.770, 2.795, 3.354, 1.763, 1.697, 0.364, 1.612, 1.948, 1.365, 2.172, 1.890, 2.432, 6.830, 2.830, 0.222, 1.163, 0.805, 0.146, 0.155, 1.518, 1.764, 0.120, 0.336, 1.858, 2.859, 1.793, 0.551, 1.286, -0.022, 0.328, 1.636, 0.443, 0.709, 0.439, 0.539, 1.972, 1.406, 1.841, 0.636, -0.049, 0.702, 0.763, 0.130, 1.487 ] "B97-2": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.096 mue: 0.061 mse: -0.011 values: [ 1.362, 0.971, 0.605, 0.744, 0.606, 0.882, 0.639, 2.295, 0.652, 3.818, 1.882, 1.729, 5.719, 1.347, 1.651, 1.603, 2.969, 0.819, 0.090, 1.902, 0.799, 2.294, 1.589, 1.845, 2.746, 3.522, 0.985, 2.234, 0.841, 2.796, 1.459, 0.371, 0.607, 2.386, 1.103, 1.818, 3.024, 2.748, 2.111, 3.953, 1.472, 1.794, 3.403, 1.693, 2.991, 2.036, 1.527, 3.919, 1.562, 6.063, 7.020, 6.942, 6.230, 5.780, 4.517, 2.682, 8.830, 8.800, 8.008, 6.310, 6.702, 1.962, 2.238, 0.679, 1.513, 5.278, 2.148, 5.226, 0.524, 1.009, 0.661, 0.622, 3.689, 1.134, 0.357, 0.953, 1.000, 1.293, 1.249, 3.124, 1.608, 0.324, 0.161, 1.572, 0.539, 1.963, 2.333, 0.797, 0.791, 0.696, 0.336, 0.775, 0.633, 1.452, 1.285, 2.015, 0.924, 1.436, 0.611, 2.054, 1.784, 1.351, 0.838, 3.042, 4.629, 3.387, 2.480, 4.399, 2.751, 2.776, 3.778, 1.779, 1.705, 0.376, 1.609, 1.947, 1.362, 2.163, 1.895, 2.441, 6.842, 2.824, 0.420, 1.126, 0.786, 0.122, 0.170, 1.515, 1.762, 0.114, 0.339, 1.884, 2.847, 1.771, 0.537, 1.266, -0.004, 0.333, 1.636, 0.464, 0.724, 0.460, 0.567, 1.980, 1.416, 1.854, 0.637, -0.037, 0.713, 0.777, 0.154, 1.487 ] "BMK": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.134 mue: 0.070 mse: 0.041 values: [ 1.470, 0.939, 0.659, 0.798, 0.647, 0.926, 0.668, 2.332, 0.606, 3.829, 1.948, 1.820, 5.932, 1.405, 1.734, 1.640, 2.991, 0.909, 0.058, 1.932, 0.810, 2.281, 1.669, 1.906, 2.801, 3.589, 0.958, 2.226, 0.796, 2.859, 1.511, 0.456, 0.725, 2.510, 1.143, 1.846, 3.103, 2.984, 2.209, 4.051, 1.485, 1.844, 3.480, 1.690, 3.020, 2.092, 1.560, 3.933, 1.609, 6.147, 7.141, 7.047, 6.324, 5.949, 4.594, 2.772, 9.048, 8.960, 8.172, 6.832, 6.771, 2.010, 2.320, 0.722, 1.569, 5.372, 2.196, 5.417, 0.583, 0.978, 0.724, 0.603, 3.792, 1.153, 0.407, 1.070, 1.016, 1.328, 1.318, 3.332, 1.729, 0.407, 0.276, 1.594, 0.516, 2.264, 2.491, 0.954, 0.779, 0.721, 0.342, 0.730, 0.580, 1.513, 1.378, 2.108, 0.895, 1.492, 0.626, 2.118, 1.922, 1.528, 0.855, 3.041, 4.722, 3.452, 2.559, 4.426, 2.552, 2.506, 3.527, 1.810, 1.794, 0.352, 1.722, 2.014, 1.414, 2.188, 1.957, 2.579, 7.181, 2.924, -0.772, 1.118, 0.771, 0.073, 0.217, 1.571, 1.829, 0.077, 0.383, 1.941, 2.983, 1.855, 0.503, 1.273, 0.072, 0.357, 1.690, 0.538, 0.799, 0.443, 0.550, 2.117, 1.506, 1.960, 0.781, 0.049, 0.818, 0.796, 0.126, 1.591 ] "mBEEF": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.134 mue: 0.094 mse: -0.049 values: [ 1.294, 1.018, 0.526, 0.663, 0.552, 0.808, 0.555, 2.280, 0.684, 3.742, 1.866, 1.677, 5.781, 1.305, 1.598, 1.556, 2.939, 0.812, 0.110, 1.853, 0.782, 2.277, 1.556, 1.798, 2.693, 3.459, 0.973, 2.247, 0.812, 2.716, 1.430, 0.355, 0.584, 2.299, 1.107, 1.829, 2.988, 2.627, 2.048, 3.872, 1.471, 1.762, 3.353, 1.682, 2.965, 2.001, 1.500, 3.885, 1.529, 6.042, 6.994, 6.911, 6.185, 5.821, 4.493, 2.614, 8.770, 8.741, 7.912, 6.161, 6.677, 1.959, 2.219, 0.677, 1.479, 5.283, 2.109, 5.084, 0.508, 0.958, 0.672, 0.587, 3.538, 1.105, 0.363, 0.885, 0.976, 1.229, 1.186, 2.998, 1.548, 0.412, 0.321, 1.330, 0.462, 2.066, 2.348, 0.898, 0.751, 0.662, 0.311, 0.835, 0.679, 1.347, 1.253, 1.946, 0.957, 1.278, 0.561, 2.002, 1.719, 1.375, 0.832, 2.950, 4.565, 3.335, 2.447, 4.366, 2.850, 2.843, 3.155, 1.789, 1.636, 0.431, 1.512, 1.912, 1.323, 2.098, 1.876, 2.322, 6.832, 2.721, 0.261, 1.097, 0.834, 0.149, 0.143, 1.485, 1.719, 0.111, 0.281, 1.863, 2.736, 1.652, 0.505, 1.178, -0.026, 0.309, 1.605, 0.466, 0.662, 0.450, 0.539, 1.897, 1.366, 1.782, 0.670, 0.003, 0.670, 0.771, 0.141, 1.423 ] "PW6B95": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.113 mue: 0.062 mse: -0.015 values: [ 1.513, 0.897, 0.576, 0.764, 0.592, 0.905, 0.644, 2.291, 0.651, 3.804, 1.875, 1.771, 5.689, 1.356, 1.676, 1.568, 2.969, 0.881, 0.060, 1.919, 0.850, 2.241, 1.631, 1.859, 2.757, 3.528, 0.953, 2.186, 0.824, 2.795, 1.401, 0.379, 0.673, 2.404, 1.091, 1.793, 3.023, 2.823, 2.127, 3.960, 1.454, 1.808, 3.423, 1.676, 2.974, 2.054, 1.525, 3.885, 1.574, 6.025, 6.984, 6.916, 6.223, 5.733, 4.488, 2.690, 8.746, 8.743, 7.988, 6.172, 6.667, 1.950, 2.269, 0.699, 1.519, 5.264, 2.150, 5.266, 0.562, 0.931, 0.724, 0.560, 3.713, 1.101, 0.390, 1.043, 0.967, 1.292, 1.284, 3.233, 1.678, 0.449, 0.311, 1.518, 0.500, 2.117, 2.432, 0.846, 0.762, 0.695, 0.344, 0.729, 0.579, 1.436, 1.319, 2.018, 0.853, 1.406, 0.601, 2.080, 1.841, 1.368, 0.822, 3.023, 4.639, 3.402, 2.479, 4.274, 2.667, 2.696, 2.743, 1.730, 1.721, 0.314, 1.644, 1.959, 1.371, 2.167, 1.918, 2.497, 6.847, 2.837, 0.385, 1.143, 0.771, 0.085, 0.203, 1.516, 1.765, 0.096, 0.361, 1.865, 2.909, 1.808, 0.515, 1.296, 0.029, 0.347, 1.648, 0.509, 0.795, 0.399, 0.503, 2.050, 1.446, 1.981, 0.657, -0.012, 0.785, 0.750, 0.066, 1.540 ] "PWB6K": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.096 mue: 0.068 mse: 0.034 values: [ 1.510, 0.853, 0.673, 0.848, 0.663, 0.977, 0.723, 2.316, 0.618, 3.939, 1.923, 1.832, 5.796, 1.381, 1.719, 1.599, 2.994, 0.949, -0.023, 1.863, 0.875, 2.236, 1.700, 1.900, 2.784, 3.561, 0.947, 2.190, 0.831, 2.938, 1.544, 0.444, 0.761, 2.518, 1.122, 1.814, 3.089, 3.066, 2.217, 4.043, 1.486, 1.846, 3.469, 1.649, 2.941, 2.110, 1.553, 3.919, 1.608, 6.062, 7.065, 6.971, 6.291, 5.801, 4.540, 2.735, 8.894, 8.841, 8.107, 6.379, 6.719, 1.988, 2.337, 0.731, 1.551, 5.286, 2.169, 5.377, 0.609, 0.980, 0.723, 0.592, 3.864, 1.143, 0.417, 1.134, 1.002, 1.346, 1.343, 3.389, 1.764, 0.448, 0.305, 1.560, 0.505, 2.315, 2.580, 0.991, 0.758, 0.680, 0.320, 0.634, 0.505, 1.471, 1.412, 2.073, 0.876, 1.420, 0.604, 2.048, 1.919, 1.610, 0.904, 3.048, 4.694, 3.443, 2.496, 4.366, 2.431, 2.327, 3.179, 1.805, 1.835, 0.309, 1.736, 2.012, 1.401, 2.123, 1.978, 2.642, 7.018, 2.895, 0.497, 1.038, 0.733, -0.035, 0.287, 1.549, 1.803, 0.017, 0.421, 1.926, 3.013, 1.803, 0.395, 1.201, 0.157, 0.371, 1.684, 0.608, 0.881, 0.430, 0.537, 2.196, 1.564, 2.098, 0.763, 0.098, 0.896, 0.779, 0.104, 1.631 ] "GAM": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.206 mue: 0.134 mse: -0.082 values: [ 1.383, 1.007, 0.536, 0.687, 0.556, 0.837, 0.569, 2.258, 0.702, 3.724, 1.844, 1.657, 5.460, 1.302, 1.584, 1.618, 2.878, 0.736, 0.200, 1.914, 0.699, 2.279, 1.524, 1.781, 2.692, 3.441, 1.027, 2.265, 0.854, 2.672, 1.379, 0.322, 0.495, 2.230, 1.095, 1.829, 2.931, 2.449, 1.987, 3.830, 1.431, 1.752, 3.355, 1.726, 3.037, 1.963, 1.500, 3.882, 1.510, 6.019, 6.977, 6.892, 6.159, 5.660, 4.456, 2.603, 8.730, 8.697, 7.866, 5.924, 6.645, 1.932, 2.150, 0.632, 1.449, 5.225, 2.096, 5.077, 0.443, 1.045, 0.602, 0.652, 3.501, 1.138, 0.296, 0.833, 1.005, 1.285, 1.238, 2.931, 1.446, 0.433, 0.107, 1.398, 0.481, 1.935, 1.687, 0.768, 0.736, 0.658, 0.343, 0.869, 0.720, 1.371, 1.207, 1.931, 0.965, 1.283, 0.543, 2.041, 1.639, 1.347, 0.791, 2.974, 4.529, 3.290, 2.425, 4.178, 3.017, 3.074, 2.825, 1.740, 1.585, 0.422, 1.468, 1.871, 1.311, 2.175, 1.828, 2.252, 6.177, 2.727, -0.153, 1.097, 0.825, 0.197, 0.101, 1.484, 1.706, 0.197, 0.283, 1.859, 2.663, 1.683, 0.643, 1.253, -0.110, 0.314, 1.589, 0.398, 0.656, 0.483, 0.593, 1.791, 1.311, 1.631, 0.558, -0.121, 0.598, 0.779, 0.183, 1.348 ] "B97MrV": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.255 mue: 0.123 mse: -0.073 values: [ 1.313, 1.006, 0.464, 0.608, 0.528, 0.772, 0.540, 2.323, 0.758, 3.781, 1.841, 1.662, 5.785, 1.296, 1.586, 1.572, 2.946, 0.748, 0.121, 1.865, 0.732, 2.323, 1.568, 1.798, 2.693, 3.437, 0.976, 2.214, 0.766, 2.698, 1.396, 0.321, 0.518, 2.260, 1.103, 1.821, 2.977, 2.602, 2.037, 3.863, 1.459, 1.769, 3.368, 1.694, 2.987, 1.993, 1.524, 3.934, 1.532, 6.073, 7.041, 6.974, 6.222, 5.883, 4.527, 2.601, 8.794, 8.782, 7.940, 6.267, 6.700, 1.964, 2.188, 0.648, 1.459, 5.330, 2.092, 5.093, 0.452, 0.886, 0.752, 0.517, 3.472, 1.100, 0.345, 0.864, 0.969, 1.102, 1.096, 3.034, 1.532, 0.629, 0.445, 1.459, 0.443, 2.015, 2.330, 0.856, 0.762, 0.677, 0.330, 0.851, 0.663, 1.406, 1.209, 1.930, 0.928, 1.416, 0.566, 1.963, 1.708, 1.353, 0.816, 2.873, 4.539, 3.334, 2.410, 4.310, 2.825, 2.742, 1.031, 1.775, 1.600, 0.408, 1.480, 1.907, 1.327, 2.113, 1.869, 2.283, 6.733, 2.720, -0.132, 1.071, 0.810, 0.160, 0.141, 1.473, 1.710, 0.145, 0.295, 1.912, 2.735, 1.658, 0.575, 1.150, -0.016, 0.330, 1.607, 0.386, 0.620, 0.396, 0.471, 1.845, 1.344, 1.709, 0.602, -0.066, 0.630, 0.757, 0.016, 1.360 ] "VV10": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.233 mue: 0.148 mse: -0.089 values: [ 1.462, 1.028, 0.443, 0.635, 0.486, 0.794, 0.522, 2.251, 0.699, 3.627, 1.805, 1.659, 5.529, 1.321, 1.604, 1.546, 2.964, 0.750, 0.210, 2.028, 0.790, 2.307, 1.475, 1.792, 2.724, 3.502, 1.011, 2.240, 0.837, 2.599, 1.214, 0.262, 0.488, 2.238, 1.047, 1.794, 2.944, 2.442, 1.995, 3.832, 1.421, 1.743, 3.355, 1.742, 3.054, 1.965, 1.486, 3.879, 1.519, 5.975, 6.850, 6.832, 6.101, 5.668, 4.387, 2.632, 8.502, 8.580, 7.747, 5.806, 6.564, 1.903, 2.158, 0.641, 1.471, 5.232, 2.140, 5.064, 0.482, 0.904, 0.694, 0.544, 3.496, 1.057, 0.318, 0.847, 0.929, 1.211, 1.192, 2.974, 1.522, 0.384, 0.287, 1.396, 0.506, 1.911, 2.200, 0.643, 0.772, 0.718, 0.369, 0.918, 0.740, 1.378, 1.177, 1.951, 0.853, 1.311, 0.592, 2.112, 1.700, 1.147, 0.754, 3.007, 4.558, 3.274, 2.462, 4.152, 3.068, 3.148, 2.075, 1.653, 1.563, 0.327, 1.511, 1.880, 1.327, 2.201, 1.823, 2.280, 6.657, 2.761, -0.079, 1.304, 0.858, 0.307, 0.045, 1.483, 1.719, 0.219, 0.282, 1.712, 2.765, 1.798, 0.639, 1.362, -0.175, 0.287, 1.593, 0.332, 0.620, 0.379, 0.482, 1.821, 1.272, 1.750, 0.515, -0.160, 0.586, 0.717, 0.051, 1.403 ] "SOGGA": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.235 mue: 0.160 mse: -0.080 values: [ 1.338, 1.073, 0.422, 0.597, 0.468, 0.766, 0.490, 2.277, 0.768, 3.659, 1.837, 1.629, 5.477, 1.328, 1.600, 1.603, 2.965, 0.702, 0.247, 2.029, 0.760, 2.342, 1.448, 1.812, 2.755, 3.550, 1.076, 2.342, 0.900, 2.580, 1.221, 0.262, 0.450, 2.220, 1.092, 1.864, 2.957, 2.410, 1.986, 3.841, 1.414, 1.758, 3.380, 1.783, 3.104, 1.981, 1.513, 3.930, 1.533, 5.918, 6.837, 6.805, 6.085, 5.592, 4.357, 2.666, 8.501, 8.562, 7.728, 5.768, 6.528, 1.936, 2.151, 0.626, 1.491, 5.268, 2.173, 5.068, 0.464, 1.033, 0.629, 0.662, 3.485, 1.131, 0.275, 0.762, 1.005, 1.219, 1.178, 2.866, 1.457, 0.313, 0.203, 1.457, 0.524, 1.885, 2.177, 0.659, 0.755, 0.741, 0.408, 0.976, 0.799, 1.405, 1.135, 1.955, 0.937, 1.338, 0.597, 2.168, 1.647, 1.165, 0.757, 3.063, 4.603, 3.270, 2.496, 4.257, 3.196, 3.224, 2.467, 1.682, 1.555, 0.395, 1.519, 1.897, 1.340, 2.241, 1.826, 2.224, 6.499, 2.800, 0.319, 1.278, 0.872, 0.334, 0.003, 1.496, 1.741, 0.247, 0.271, 1.739, 2.713, 1.770, 0.636, 1.353, -0.222, 0.266, 1.609, 0.276, 0.539, 0.457, 0.589, 1.734, 1.249, 1.652, 0.469, -0.208, 0.510, 0.774, 0.163, 1.333 ] "SOGGA11": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.433 mue: 0.237 mse: -0.111 values: [ 1.796, 0.978, 0.808, 0.625, 0.716, 0.819, 0.498, 2.218, 0.770, 3.647, 2.071, 1.651, 4.089, 1.397, 1.691, 1.771, 2.976, 0.768, 0.200, 2.116, 0.807, 2.270, 1.412, 1.750, 2.716, 3.632, 1.061, 2.459, 0.850, 2.606, 1.482, 0.452, 0.428, 2.192, 0.978, 1.834, 2.845, 2.336, 1.932, 3.786, 1.375, 1.711, 3.317, 1.726, 3.021, 1.933, 1.515, 3.848, 1.502, 5.956, 7.103, 6.821, 6.156, 5.503, 4.231, 2.742, 7.241, 7.066, 6.458, 5.084, 5.988, 2.097, 2.136, 0.656, 1.563, 5.267, 2.187, 5.158, 0.553, 1.145, 0.558, 0.705, 3.501, 1.293, 0.319, 0.784, 1.081, 1.553, 1.192, 2.739, 1.493, 0.288, -0.167, 1.487, 0.543, 1.382, 1.970, 0.435, 0.757, 0.747, 0.403, 0.934, 0.729, 1.473, 1.148, 1.946, 1.041, 1.453, 0.638, 2.129, 1.651, 1.146, 0.768, 3.107, 4.556, 3.133, 2.396, 3.622, 3.355, 3.207, 2.822, 1.813, 1.580, 0.300, 1.502, 1.851, 1.334, 2.155, 1.781, 2.197, 5.685, 2.732, 2.461, 1.235, 0.823, 0.305, 0.003, 1.450, 1.716, 0.187, 0.286, 2.008, 2.719, 1.803, 0.633, 1.317, -0.242, 0.240, 1.557, 0.194, 0.517, 0.429, 0.602, 1.742, 1.270, 1.715, 0.425, -0.264, 0.548, 0.674, 0.158, 1.344 ] "revM06-L": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.187 mue: 0.126 mse: -0.010 values: [ 1.033, 1.160, 0.397, 0.544, 0.473, 0.694, 0.533, 2.405, 0.770, 3.760, 1.777, 1.606, 6.123, 1.321, 1.581, 1.536, 3.013, 0.748, 0.170, 1.927, 0.685, 2.408, 1.534, 1.847, 2.737, 3.496, 0.936, 2.184, 0.843, 2.662, 1.378, 0.273, 0.454, 2.207, 1.115, 1.812, 2.991, 2.600, 2.007, 3.924, 1.497, 1.796, 3.402, 1.727, 3.081, 2.021, 1.556, 4.028, 1.567, 6.228, 7.180, 7.093, 6.315, 6.113, 4.630, 2.668, 9.106, 9.008, 8.140, 7.132, 6.806, 1.980, 2.206, 0.636, 1.522, 5.483, 2.142, 5.186, 0.470, 0.952, 0.775, 0.582, 3.450, 1.105, 0.324, 0.839, 0.987, 1.083, 1.093, 2.928, 1.517, 0.501, 0.285, 1.622, 0.400, 2.122, 2.326, 0.915, 0.710, 0.599, 0.275, 0.893, 0.742, 1.513, 1.232, 1.916, 0.936, 1.315, 0.542, 1.895, 1.737, 1.696, 0.878, 2.852, 4.602, 3.372, 2.395, 4.714, 2.805, 2.755, 4.646, 1.719, 1.595, 0.423, 1.510, 1.963, 1.367, 2.145, 1.896, 2.251, 7.206, 2.779, 0.606, 1.081, 0.843, 0.169, 0.106, 1.558, 1.777, 0.147, 0.289, 1.915, 2.749, 1.696, 0.607, 1.160, -0.016, 0.316, 1.647, 0.367, 0.594, 0.463, 0.537, 1.836, 1.356, 1.609, 0.593, -0.057, 0.625, 0.769, 0.193, 1.388 ] "rCAM-B3LYP": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.125 mue: 0.098 mse: 0.073 values: [ 1.488, 0.934, 0.716, 0.846, 0.702, 0.978, 0.748, 2.356, 0.608, 3.947, 1.946, 1.863, 5.749, 1.451, 1.780, 1.624, 3.035, 0.981, 0.025, 1.972, 0.817, 2.306, 1.686, 1.935, 2.835, 3.652, 0.954, 2.210, 0.889, 2.956, 1.614, 0.485, 0.762, 2.584, 1.152, 1.844, 3.152, 3.158, 2.251, 4.094, 1.492, 1.850, 3.490, 1.661, 3.017, 2.123, 1.560, 3.964, 1.629, 6.063, 7.053, 6.943, 6.238, 5.803, 4.454, 2.843, 8.895, 8.819, 8.053, 6.466, 6.626, 1.991, 2.373, 0.757, 1.614, 5.335, 2.242, 5.549, 0.664, 1.068, 0.698, 0.652, 4.000, 1.199, 0.428, 1.135, 1.052, 1.407, 1.357, 3.460, 1.812, 0.428, 0.260, 1.585, 0.526, 2.423, 2.586, 1.055, 0.765, 0.714, 0.332, 0.710, 0.574, 1.554, 1.416, 2.164, 0.855, 1.460, 0.634, 2.142, 1.987, 1.730, 0.908, 3.097, 4.780, 3.480, 2.591, 4.443, 2.368, 2.481, 3.820, 1.824, 1.868, 0.246, 1.807, 2.026, 1.464, 2.205, 1.983, 2.749, 7.081, 3.008, 0.131, 1.166, 0.762, 0.060, 0.221, 1.602, 1.870, 0.060, 0.432, 1.918, 3.176, 1.941, 0.454, 1.335, 0.066, 0.348, 1.712, 0.647, 0.870, 0.470, 0.591, 2.274, 1.625, 2.083, 0.866, 0.143, 0.897, 0.817, 0.142, 1.732 ] "CAM-QTP00": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.170 mue: 0.130 mse: 0.097 values: [ 1.495, 0.861, 0.794, 0.935, 0.756, 1.051, 0.803, 2.353, 0.569, 4.085, 1.979, 1.905, 5.861, 1.435, 1.786, 1.638, 3.063, 1.032, -0.098, 1.848, 0.889, 2.285, 1.739, 1.952, 2.834, 3.633, 0.946, 2.206, 0.836, 3.105, 1.734, 0.511, 0.835, 2.677, 1.158, 1.844, 3.195, 3.356, 2.334, 4.158, 1.541, 1.884, 3.522, 1.638, 2.932, 2.172, 1.582, 3.990, 1.649, 6.113, 7.128, 7.007, 6.329, 5.871, 4.549, 2.822, 9.009, 8.911, 8.172, 6.604, 6.722, 2.027, 2.421, 0.773, 1.605, 5.327, 2.221, 5.529, 0.679, 1.053, 0.721, 0.633, 4.082, 1.198, 0.450, 1.220, 1.045, 1.422, 1.401, 3.583, 1.883, 0.452, 0.284, 1.561, 0.509, 2.566, 2.740, 1.174, 0.763, 0.678, 0.293, 0.572, 0.462, 1.537, 1.509, 2.178, 0.893, 1.432, 0.613, 2.058, 2.032, 1.917, 1.017, 3.095, 4.782, 3.498, 2.563, 4.488, 2.276, 2.116, 3.842, 1.912, 1.981, 0.273, 1.853, 2.083, 1.458, 2.096, 2.043, 2.850, 7.185, 2.996, 0.249, 0.997, 0.730, -0.111, 0.341, 1.607, 1.866, -0.063, 0.495, 1.909, 3.203, 1.840, 0.289, 1.132, 0.243, 0.382, 1.731, 0.711, 0.953, 0.470, 0.580, 2.391, 1.715, 2.215, 0.929, 0.224, 1.002, 0.816, 0.150, 1.777 ] "CAM-QTP01": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.115 mue: 0.088 mse: 0.062 values: [ 1.490, 0.932, 0.698, 0.840, 0.687, 0.972, 0.729, 2.345, 0.617, 3.940, 1.941, 1.850, 5.744, 1.438, 1.765, 1.623, 3.035, 0.962, 0.028, 1.970, 0.836, 2.302, 1.674, 1.927, 2.829, 3.642, 0.962, 2.220, 0.882, 2.942, 1.585, 0.467, 0.748, 2.564, 1.147, 1.845, 3.140, 3.109, 2.239, 4.085, 1.490, 1.848, 3.487, 1.670, 3.017, 2.120, 1.559, 3.964, 1.624, 6.058, 7.044, 6.942, 6.240, 5.797, 4.460, 2.826, 8.881, 8.814, 8.053, 6.424, 6.634, 1.992, 2.360, 0.747, 1.602, 5.329, 2.233, 5.509, 0.647, 1.060, 0.693, 0.648, 3.969, 1.191, 0.419, 1.119, 1.045, 1.393, 1.352, 3.427, 1.791, 0.423, 0.257, 1.597, 0.526, 2.383, 2.568, 1.022, 0.765, 0.713, 0.335, 0.712, 0.577, 1.544, 1.405, 2.146, 0.867, 1.457, 0.629, 2.133, 1.962, 1.689, 0.902, 3.100, 4.771, 3.477, 2.580, 4.426, 2.412, 2.507, 3.613, 1.819, 1.854, 0.264, 1.789, 2.023, 1.450, 2.199, 1.977, 2.715, 7.059, 2.990, 0.122, 1.158, 0.764, 0.058, 0.220, 1.594, 1.859, 0.062, 0.421, 1.905, 3.136, 1.920, 0.455, 1.322, 0.068, 0.347, 1.706, 0.620, 0.857, 0.467, 0.587, 2.240, 1.599, 2.074, 0.827, 0.117, 0.879, 0.812, 0.140, 1.699 ] "wB97X-2(TQZ)": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.076 mue: 0.047 mse: 0.017 values: [ 1.381, 0.991, 0.663, 0.783, 0.647, 0.915, 0.714, 2.350, 0.592, 3.706, 1.901, 1.790, 5.820, 1.402, 1.714, 1.604, 2.941, 0.873, 0.181, 2.086, 0.698, 2.279, 1.751, 1.868, 2.751, 3.536, 0.932, 2.154, 0.870, 2.744, 1.442, 0.447, 0.669, 2.422, 1.111, 1.789, 3.058, 2.764, 2.130, 3.938, 1.419, 1.802, 3.404, 1.672, 3.133, 2.025, 1.523, 3.879, 1.581, 6.121, 7.081, 6.996, 6.257, 5.891, 4.532, 2.753, 8.969, 8.890, 8.095, 6.623, 6.730, 1.954, 2.285, 0.714, 1.549, 5.298, 2.163, 5.422, 0.580, 1.021, 0.669, 0.617, 3.761, 1.153, 0.380, 1.007, 1.006, 1.326, 1.268, 3.101, 1.610, 0.428, 0.223, 1.635, 0.510, 2.197, 2.339, 0.858, 0.778, 0.696, 0.316, 0.777, 0.630, 1.513, 1.354, 2.079, 0.893, 1.829, 0.596, 2.027, 1.779, 1.476, 0.758, 2.999, 4.657, 3.396, 2.526, 4.419, 2.278, 2.136, 4.074, 1.765, 1.675, 0.403, 1.669, 1.878, 1.408, 2.202, 1.904, 2.449, 7.121, 2.918, 0.340, 1.160, 0.827, 0.094, 0.170, 1.565, 1.811, 0.224, 0.264, 2.214, 2.846, 1.989, 0.614, 1.344, 0.049, 0.322, 1.668, 0.555, 0.753, 0.456, 0.564, 1.942, 1.382, 1.801, 0.597, 0.064, 0.774, 0.784, 0.141, 1.413 ] "B2PLYP": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.094 mue: 0.054 mse: -0.013 values: [ 1.476, 0.947, 0.626, 0.783, 0.621, 0.919, 0.654, 2.306, 0.605, 3.702, 1.887, 1.785, 5.712, 1.377, 1.695, 1.584, 2.942, 0.870, 0.149, 2.047, 0.789, 2.248, 1.686, 1.858, 2.752, 3.529, 0.945, 2.177, 0.819, 2.733, 1.376, 0.410, 0.669, 2.397, 1.100, 1.794, 3.034, 2.692, 2.118, 3.930, 1.422, 1.805, 3.416, 1.707, 3.091, 2.035, 1.523, 3.870, 1.576, 6.068, 7.007, 6.941, 6.220, 5.790, 4.478, 2.716, 8.817, 8.793, 8.013, 6.253, 6.680, 1.950, 2.274, 0.703, 1.525, 5.273, 2.153, 5.319, 0.561, 0.962, 0.702, 0.574, 3.715, 1.120, 0.385, 1.021, 0.979, 1.319, 1.283, 3.088, 1.605, 0.452, 0.293, 1.583, 0.493, 2.113, 2.357, 0.807, 0.768, 0.695, 0.327, 0.760, 0.608, 1.477, 1.340, 2.045, 0.878, 1.788, 0.589, 2.054, 1.766, 1.226, 0.759, 3.010, 4.652, 3.404, 2.515, 4.309, 2.453, 2.458, 2.966, 1.739, 1.667, 0.399, 1.632, 1.903, 1.386, 2.215, 1.906, 2.415, 6.975, 2.872, 0.122, 1.201, 0.831, 0.107, 0.173, 1.540, 1.784, 0.184, 0.282, 2.009, 2.790, 1.888, 0.596, 1.394, 0.014, 0.329, 1.657, 0.521, 0.776, 0.417, 0.520, 1.931, 1.364, 1.854, 0.567, 0.008, 0.773, 0.762, 0.086, 1.448 ] "B2GPPLYP": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.068 mue: 0.039 mse: 0.006 values: [ 1.477, 0.933, 0.665, 0.815, 0.649, 0.945, 0.689, 2.319, 0.590, 3.733, 1.905, 1.810, 5.766, 1.388, 1.713, 1.595, 2.943, 0.896, 0.136, 2.053, 0.785, 2.242, 1.735, 1.872, 2.759, 3.537, 0.940, 2.175, 0.822, 2.772, 1.420, 0.438, 0.703, 2.434, 1.112, 1.800, 3.056, 2.766, 2.145, 3.952, 1.426, 1.818, 3.429, 1.693, 3.098, 2.050, 1.531, 3.874, 1.588, 6.092, 7.046, 6.970, 6.250, 5.829, 4.506, 2.734, 8.888, 8.841, 8.067, 6.385, 6.708, 1.961, 2.297, 0.716, 1.537, 5.280, 2.158, 5.373, 0.579, 0.979, 0.700, 0.585, 3.767, 1.136, 0.395, 1.057, 0.992, 1.341, 1.304, 3.135, 1.628, 0.453, 0.290, 1.601, 0.494, 2.195, 2.398, 0.853, 0.767, 0.690, 0.316, 0.724, 0.582, 1.492, 1.378, 2.067, 0.882, 1.804, 0.590, 2.036, 1.785, 1.373, 0.772, 3.014, 4.668, 3.416, 2.522, 4.342, 2.341, 2.211, 3.236, 1.757, 1.692, 0.404, 1.664, 1.906, 1.399, 2.188, 1.923, 2.459, 7.053, 2.896, 0.168, 1.151, 0.809, 0.054, 0.207, 1.555, 1.799, 0.180, 0.283, 2.085, 2.817, 1.935, 0.593, 1.341, 0.078, 0.336, 1.672, 0.569, 0.812, 0.428, 0.532, 1.972, 1.394, 1.887, 0.588, 0.060, 0.819, 0.773, 0.098, 1.449 ] "PTPSS-D3": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.075 mue: 0.050 mse: -0.016 values: [ 1.410, 0.979, 0.599, 0.752, 0.606, 0.894, 0.619, 2.293, 0.623, 3.661, 1.881, 1.762, 5.771, 1.373, 1.680, 1.595, 2.898, 0.833, 0.187, 2.042, 0.730, 2.235, 1.652, 1.849, 2.741, 3.516, 0.953, 2.178, 0.855, 2.681, 1.343, 0.426, 0.658, 2.352, 1.102, 1.795, 3.010, 2.663, 2.084, 3.915, 1.412, 1.794, 3.398, 1.707, 3.120, 2.026, 1.519, 3.850, 1.565, 6.084, 7.039, 6.972, 6.234, 5.834, 4.510, 2.708, 8.901, 8.892, 8.050, 6.470, 6.712, 1.949, 2.249, 0.691, 1.523, 5.293, 2.151, 5.328, 0.536, 0.992, 0.673, 0.606, 3.669, 1.132, 0.364, 0.977, 0.993, 1.300, 1.261, 3.005, 1.563, 0.391, 0.246, 1.563, 0.511, 2.026, 2.278, 0.748, 0.782, 0.698, 0.320, 0.786, 0.638, 1.471, 1.329, 2.024, 0.916, 1.783, 0.596, 2.020, 1.755, 1.245, 0.748, 2.985, 4.630, 3.388, 2.487, 4.392, 2.447, 2.424, 3.416, 1.739, 1.644, 0.433, 1.608, 1.886, 1.380, 2.186, 1.883, 2.348, 7.040, 2.861, 0.331, 1.143, 0.841, 0.101, 0.164, 1.539, 1.778, 0.194, 0.282, 2.011, 2.730, 1.848, 0.574, 1.328, 0.015, 0.318, 1.646, 0.501, 0.742, 0.443, 0.551, 1.876, 1.331, 1.802, 0.532, 0.007, 0.740, 0.773, 0.126, 1.482 ] "DSD-PBEPBE-D3": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.059 mue: 0.038 mse: -0.001 values: [ 1.400, 0.956, 0.657, 0.794, 0.640, 0.924, 0.668, 2.305, 0.598, 3.682, 1.895, 1.782, 5.770, 1.384, 1.696, 1.604, 2.892, 0.856, 0.178, 2.057, 0.722, 2.225, 1.710, 1.860, 2.743, 3.521, 0.947, 2.178, 0.854, 2.720, 1.395, 0.458, 0.692, 2.389, 1.113, 1.798, 3.029, 2.727, 2.109, 3.923, 1.406, 1.804, 3.404, 1.689, 3.129, 2.035, 1.524, 3.843, 1.576, 6.096, 7.060, 6.984, 6.257, 5.832, 4.528, 2.726, 8.937, 8.878, 8.090, 6.462, 6.732, 1.952, 2.265, 0.699, 1.532, 5.294, 2.151, 5.379, 0.558, 1.020, 0.661, 0.623, 3.725, 1.151, 0.370, 1.007, 1.008, 1.330, 1.283, 3.041, 1.577, 0.387, 0.248, 1.591, 0.514, 2.147, 2.326, 0.805, 0.778, 0.695, 0.312, 0.749, 0.609, 1.486, 1.361, 2.048, 0.915, 1.799, 0.593, 1.999, 1.757, 1.406, 0.746, 3.004, 4.646, 3.395, 2.498, 4.405, 2.304, 2.131, 3.753, 1.748, 1.657, 0.443, 1.637, 1.873, 1.390, 2.160, 1.892, 2.388, 7.081, 2.886, 0.450, 1.102, 0.819, 0.051, 0.190, 1.549, 1.792, 0.209, 0.264, 2.106, 2.743, 1.923, 0.561, 1.285, 0.077, 0.319, 1.660, 0.549, 0.769, 0.455, 0.566, 1.897, 1.350, 1.822, 0.551, 0.060, 0.782, 0.785, 0.144, 1.443 ] "DSD-PBEP86-D3": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.060 mue: 0.038 mse: 0.000 values: [ 1.417, 0.957, 0.659, 0.794, 0.643, 0.926, 0.676, 2.315, 0.597, 3.692, 1.899, 1.785, 5.772, 1.386, 1.699, 1.606, 2.906, 0.861, 0.174, 2.064, 0.727, 2.237, 1.723, 1.862, 2.746, 3.523, 0.946, 2.177, 0.845, 2.729, 1.402, 0.450, 0.686, 2.398, 1.113, 1.799, 3.038, 2.726, 2.117, 3.927, 1.410, 1.806, 3.410, 1.694, 3.129, 2.035, 1.525, 3.855, 1.577, 6.100, 7.061, 6.986, 6.275, 5.842, 4.526, 2.729, 8.938, 8.875, 8.092, 6.462, 6.731, 1.955, 2.271, 0.702, 1.532, 5.291, 2.152, 5.382, 0.559, 1.013, 0.668, 0.614, 3.734, 1.148, 0.375, 1.012, 1.004, 1.332, 1.283, 3.059, 1.585, 0.401, 0.248, 1.600, 0.513, 2.159, 2.335, 0.812, 0.778, 0.696, 0.315, 0.749, 0.608, 1.491, 1.366, 2.055, 0.909, 1.803, 0.593, 2.004, 1.755, 1.414, 0.750, 3.006, 4.650, 3.399, 2.506, 4.388, 2.306, 2.127, 3.588, 1.752, 1.661, 0.438, 1.642, 1.875, 1.392, 2.166, 1.897, 2.400, 7.082, 2.891, 0.279, 1.112, 0.818, 0.054, 0.193, 1.552, 1.794, 0.210, 0.263, 2.127, 2.759, 1.936, 0.569, 1.293, 0.079, 0.322, 1.662, 0.552, 0.772, 0.449, 0.559, 1.907, 1.356, 1.825, 0.553, 0.060, 0.786, 0.783, 0.112, 1.428 ] "PWPB95-D3": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.071 mue: 0.041 mse: -0.011 values: [ 1.470, 0.913, 0.607, 0.775, 0.612, 0.914, 0.646, 2.291, 0.624, 3.720, 1.883, 1.781, 5.712, 1.370, 1.688, 1.581, 2.912, 0.874, 0.116, 1.979, 0.786, 2.213, 1.663, 1.858, 2.748, 3.520, 0.940, 2.166, 0.838, 2.740, 1.377, 0.429, 0.697, 2.391, 1.099, 1.787, 3.018, 2.772, 2.114, 3.937, 1.424, 1.806, 3.414, 1.683, 3.050, 2.047, 1.522, 3.847, 1.574, 6.056, 7.019, 6.943, 6.238, 5.770, 4.503, 2.705, 8.844, 8.808, 8.039, 6.294, 6.696, 1.947, 2.268, 0.701, 1.524, 5.277, 2.147, 5.324, 0.562, 0.965, 0.699, 0.584, 3.709, 1.120, 0.382, 1.032, 0.982, 1.309, 1.284, 3.116, 1.625, 0.427, 0.285, 1.531, 0.510, 2.062, 2.361, 0.799, 0.780, 0.702, 0.333, 0.735, 0.586, 1.450, 1.338, 2.028, 0.884, 1.765, 0.600, 2.046, 1.802, 1.234, 0.768, 3.008, 4.637, 3.397, 2.490, 4.336, 2.466, 2.457, 3.181, 1.735, 1.686, 0.385, 1.638, 1.917, 1.381, 2.180, 1.906, 2.426, 6.969, 2.859, 0.456, 1.134, 0.793, 0.064, 0.195, 1.527, 1.775, 0.146, 0.321, 1.964, 2.804, 1.841, 0.601, 1.330, 0.036, 0.333, 1.652, 0.525, 0.787, 0.421, 0.528, 1.961, 1.393, 1.908, 0.593, 0.012, 0.784, 0.764, 0.095, 1.523 ] "XYG3": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.074 mue: 0.041 mse: -0.008 values: [ 1.450, 0.923, 0.679, 0.828, 0.664, 0.961, 0.667, 2.311, 0.567, 3.637, 1.915, 1.831, 5.781, 1.394, 1.725, 1.600, 2.865, 0.901, 0.158, 2.040, 0.766, 2.189, 1.659, 1.871, 2.748, 3.522, 0.912, 2.137, 0.820, 2.708, 1.382, 0.488, 0.736, 2.418, 1.120, 1.783, 3.040, 2.664, 2.137, 3.921, 1.400, 1.820, 3.423, 1.725, 3.130, 2.049, 1.530, 3.827, 1.585, 6.114, 7.077, 6.977, 6.247, 5.851, 4.503, 2.735, 8.983, 8.880, 8.064, 6.417, 6.715, 1.966, 2.311, 0.725, 1.536, 5.285, 2.146, 5.367, 0.569, 0.994, 0.689, 0.596, 3.728, 1.146, 0.388, 1.049, 1.001, 1.354, 1.314, 2.927, 1.550, 0.462, 0.284, 1.567, 0.496, 1.974, 2.287, 0.788, 0.778, 0.695, 0.308, 0.731, 0.569, 1.488, 1.397, 2.062, 0.927, 1.789, 0.587, 2.044, 1.721, 1.103, 0.766, 2.998, 4.666, 3.420, 2.531, 4.381, 2.170, 2.255, 3.418, 1.780, 1.688, 0.509, 1.652, 1.905, 1.391, 2.187, 1.930, 2.343, 7.024, 2.902, 0.267, 1.166, 0.828, 0.077, 0.180, 1.557, 1.803, 0.174, 0.278, 1.920, 2.619, 1.819, 0.515, 1.305, -0.011, 0.322, 1.676, 0.565, 0.802, 0.435, 0.543, 1.851, 1.370, 1.763, 0.542, 0.058, 0.801, 0.782, 0.108, 1.530 ] "XYGJ-OS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Values taken from SI" notes: "For details, see the paper" references: "10.1021/acs.jctc.7b01252": "Hait and Head-Gordon, JCTC 2018" errors: rmse: 0.070 mue: 0.043 mse: -0.007 values: [ 1.429, 0.918, 0.668, 0.819, 0.659, 0.954, 0.639, 2.288, 0.575, 3.623, 1.910, 1.823, 5.716, 1.404, 1.727, 1.608, 2.837, 0.884, 0.168, 2.043, 0.749, 2.166, 1.636, 1.874, 2.755, 3.536, 0.919, 2.144, 0.853, 2.692, 1.356, 0.515, 0.756, 2.405, 1.121, 1.786, 3.031, 2.701, 2.125, 3.939, 1.394, 1.818, 3.423, 1.723, 3.146, 2.062, 1.530, 3.807, 1.586, 6.103, 7.066, 6.974, 6.248, 5.804, 4.492, 2.750, 8.991, 8.820, 8.088, 6.296, 6.711, 1.962, 2.295, 0.719, 1.542, 5.311, 2.156, 5.419, 0.567, 1.023, 0.671, 0.622, 3.745, 1.158, 0.378, 1.040, 1.012, 1.352, 1.315, 2.932, 1.555, 0.397, 0.238, 1.540, 0.521, 1.885, 2.254, 0.736, 0.788, 0.704, 0.309, 0.729, 0.577, 1.480, 1.398, 2.062, 0.945, 1.784, 0.602, 2.029, 1.761, 1.155, 0.750, 3.011, 4.680, 3.427, 2.519, 4.438, 2.170, 2.253, 3.708, 1.770, 1.686, 0.508, 1.655, 1.907, 1.398, 2.170, 1.913, 2.336, 7.007, 2.916, 0.341, 1.098, 0.838, 0.019, 0.190, 1.561, 1.807, 0.170, 0.295, 1.904, 2.628, 1.819, 0.471, 1.285, 0.024, 0.313, 1.674, 0.571, 0.804, 0.456, 0.568, 1.860, 1.380, 1.819, 0.538, 0.070, 0.807, 0.791, 0.136, 1.613 ]