--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: NCIA250 references: "10.1039/D2CP01602H": "J. Rezac, Phys. Chem. Chem. Phys., 2022, 24, 14780" text: "Diverse subset distilled from the Non-Covalent Interactions Atlas datasets" method_geometry: "B3LYP-D3(BJ)/def2-QZVP minima, except R739 group" method_energy: | composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core: HF/aug-cc-pV5Z dMP2/aug-cc-pVQZ -> aug-cc-pV5Z dCCSD(T)/heavy-aug-cc-PVTZ units: kcal/mol groups_by: by the type of the interaction groups: - HB375 - HB300SPX - D1200 - R739 - SH250 global_setup: job: interaction #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: 001 HB375_1.001 shortname: 001_HB375_1.001 geometry: NCIA250:HB375_1.001 reference_value: -10.810 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 002 HB375_1.002 shortname: 002_HB375_1.002 geometry: NCIA250:HB375_1.002 reference_value: -19.325 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 003 HB375_1.004 shortname: 003_HB375_1.004 geometry: NCIA250:HB375_1.004 reference_value: -12.218 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 004 HB375_1.007 shortname: 004_HB375_1.007 geometry: NCIA250:HB375_1.007 reference_value: -7.110 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 005 HB375_1.011 shortname: 005_HB375_1.011 geometry: NCIA250:HB375_1.011 reference_value: -9.112 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 006 HB375_1.014 shortname: 006_HB375_1.014 geometry: NCIA250:HB375_1.014 reference_value: -11.155 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 007 HB375_1.017 shortname: 007_HB375_1.017 geometry: NCIA250:HB375_1.017 reference_value: -6.691 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 008 HB375_1.023 shortname: 008_HB375_1.023 geometry: NCIA250:HB375_1.023 reference_value: -5.871 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 009 HB375_1.037 shortname: 009_HB375_1.037 geometry: NCIA250:HB375_1.037 reference_value: -8.391 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 010 HB375_1.039 shortname: 010_HB375_1.039 geometry: NCIA250:HB375_1.039 reference_value: -7.818 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 011 HB375_1.040 shortname: 011_HB375_1.040 geometry: NCIA250:HB375_1.040 reference_value: -5.795 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 012 HB375_1.053 shortname: 012_HB375_1.053 geometry: NCIA250:HB375_1.053 reference_value: -6.760 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 013 HB375_1.055 shortname: 013_HB375_1.055 geometry: NCIA250:HB375_1.055 reference_value: -4.412 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 014 HB375_2.008 shortname: 014_HB375_2.008 geometry: NCIA250:HB375_2.008 reference_value: -6.262 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 015 HB375_2.010 shortname: 015_HB375_2.010 geometry: NCIA250:HB375_2.010 reference_value: -5.179 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 016 HB375_2.013 shortname: 016_HB375_2.013 geometry: NCIA250:HB375_2.013 reference_value: -5.319 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 017 HB375_2.015 shortname: 017_HB375_2.015 geometry: NCIA250:HB375_2.015 reference_value: -4.973 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 018 HB375_2.049 shortname: 018_HB375_2.049 geometry: NCIA250:HB375_2.049 reference_value: -5.275 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 019 HB375_3.001 shortname: 019_HB375_3.001 geometry: NCIA250:HB375_3.001 reference_value: -9.052 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 020 HB375_3.006 shortname: 020_HB375_3.006 geometry: NCIA250:HB375_3.006 reference_value: -13.707 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 021 HB375_3.009 shortname: 021_HB375_3.009 geometry: NCIA250:HB375_3.009 reference_value: -8.624 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 022 HB375_3.013 shortname: 022_HB375_3.013 geometry: NCIA250:HB375_3.013 reference_value: -5.198 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 023 HB375_3.014 shortname: 023_HB375_3.014 geometry: NCIA250:HB375_3.014 reference_value: -6.853 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 024 HB375_3.016 shortname: 024_HB375_3.016 geometry: NCIA250:HB375_3.016 reference_value: -8.344 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 025 HB375_3.017 shortname: 025_HB375_3.017 geometry: NCIA250:HB375_3.017 reference_value: -6.351 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 026 HB375_3.019 shortname: 026_HB375_3.019 geometry: NCIA250:HB375_3.019 reference_value: -4.958 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 027 HB375_3.032 shortname: 027_HB375_3.032 geometry: NCIA250:HB375_3.032 reference_value: -12.827 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 028 HB375_3.035 shortname: 028_HB375_3.035 geometry: NCIA250:HB375_3.035 reference_value: -4.879 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 029 HB375_4.004 shortname: 029_HB375_4.004 geometry: NCIA250:HB375_4.004 reference_value: -8.373 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 030 HB375_4.008 shortname: 030_HB375_4.008 geometry: NCIA250:HB375_4.008 reference_value: -9.228 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 031 HB375_4.013 shortname: 031_HB375_4.013 geometry: NCIA250:HB375_4.013 reference_value: -3.295 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 032 HB375_4.018 shortname: 032_HB375_4.018 geometry: NCIA250:HB375_4.018 reference_value: -5.272 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 033 HB375_4.023 shortname: 033_HB375_4.023 geometry: NCIA250:HB375_4.023 reference_value: -8.672 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 034 HB375_4.038 shortname: 034_HB375_4.038 geometry: NCIA250:HB375_4.038 reference_value: -4.335 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 035 HB375_4.044 shortname: 035_HB375_4.044 geometry: NCIA250:HB375_4.044 reference_value: -6.024 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 036 HB375_4.046 shortname: 036_HB375_4.046 geometry: NCIA250:HB375_4.046 reference_value: -7.129 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 037 HB375_5.003 shortname: 037_HB375_5.003 geometry: NCIA250:HB375_5.003 reference_value: -3.574 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 038 HB375_5.006 shortname: 038_HB375_5.006 geometry: NCIA250:HB375_5.006 reference_value: -3.485 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 039 HB375_5.014 shortname: 039_HB375_5.014 geometry: NCIA250:HB375_5.014 reference_value: -2.848 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 040 HB375_5.018 shortname: 040_HB375_5.018 geometry: NCIA250:HB375_5.018 reference_value: -8.477 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 041 HB375_6.001 shortname: 041_HB375_6.001 geometry: NCIA250:HB375_6.001 reference_value: -3.092 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 042 HB375_6.004 shortname: 042_HB375_6.004 geometry: NCIA250:HB375_6.004 reference_value: -4.599 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 043 HB375_6.012 shortname: 043_HB375_6.012 geometry: NCIA250:HB375_6.012 reference_value: -5.725 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 044 HB375_7.009 shortname: 044_HB375_7.009 geometry: NCIA250:HB375_7.009 reference_value: -5.249 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 045 HB375_7.053 shortname: 045_HB375_7.053 geometry: NCIA250:HB375_7.053 reference_value: -1.343 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 046 HB375_7.069 shortname: 046_HB375_7.069 geometry: NCIA250:HB375_7.069 reference_value: -2.796 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 047 HB375_7.074 shortname: 047_HB375_7.074 geometry: NCIA250:HB375_7.074 reference_value: -2.529 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 048 HB375_7.083 shortname: 048_HB375_7.083 geometry: NCIA250:HB375_7.083 reference_value: -0.760 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 049 HB375_7.085 shortname: 049_HB375_7.085 geometry: NCIA250:HB375_7.085 reference_value: -1.567 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 050 HB375_7.105 shortname: 050_HB375_7.105 geometry: NCIA250:HB375_7.105 reference_value: -4.354 group: HB375 tags: "HB375" - !ruby/object:ProtocolDataset::DataSetItem name: 051 HB300SPX_1.01 shortname: 051_HB300SPX_1.01 geometry: NCIA250:HB300SPX_1.01 reference_value: -1.082 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 052 HB300SPX_1.04 shortname: 052_HB300SPX_1.04 geometry: NCIA250:HB300SPX_1.04 reference_value: -2.143 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 053 HB300SPX_1.06 shortname: 053_HB300SPX_1.06 geometry: NCIA250:HB300SPX_1.06 reference_value: -3.886 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 054 HB300SPX_1.22 shortname: 054_HB300SPX_1.22 geometry: NCIA250:HB300SPX_1.22 reference_value: -9.680 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 055 HB300SPX_1.29 shortname: 055_HB300SPX_1.29 geometry: NCIA250:HB300SPX_1.29 reference_value: -5.051 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 056 HB300SPX_1.33 shortname: 056_HB300SPX_1.33 geometry: NCIA250:HB300SPX_1.33 reference_value: -3.765 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 057 HB300SPX_2.01 shortname: 057_HB300SPX_2.01 geometry: NCIA250:HB300SPX_2.01 reference_value: -3.794 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 058 HB300SPX_2.04 shortname: 058_HB300SPX_2.04 geometry: NCIA250:HB300SPX_2.04 reference_value: -4.586 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 059 HB300SPX_2.09 shortname: 059_HB300SPX_2.09 geometry: NCIA250:HB300SPX_2.09 reference_value: -4.769 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 060 HB300SPX_2.16 shortname: 060_HB300SPX_2.16 geometry: NCIA250:HB300SPX_2.16 reference_value: -11.186 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 061 HB300SPX_2.19 shortname: 061_HB300SPX_2.19 geometry: NCIA250:HB300SPX_2.19 reference_value: -9.159 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 062 HB300SPX_2.20 shortname: 062_HB300SPX_2.20 geometry: NCIA250:HB300SPX_2.20 reference_value: -4.527 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 063 HB300SPX_2.22 shortname: 063_HB300SPX_2.22 geometry: NCIA250:HB300SPX_2.22 reference_value: -11.776 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 064 HB300SPX_2.24 shortname: 064_HB300SPX_2.24 geometry: NCIA250:HB300SPX_2.24 reference_value: -7.777 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 065 HB300SPX_2.26 shortname: 065_HB300SPX_2.26 geometry: NCIA250:HB300SPX_2.26 reference_value: -6.861 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 066 HB300SPX_2.29 shortname: 066_HB300SPX_2.29 geometry: NCIA250:HB300SPX_2.29 reference_value: -2.816 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 067 HB300SPX_2.32 shortname: 067_HB300SPX_2.32 geometry: NCIA250:HB300SPX_2.32 reference_value: -6.867 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 068 HB300SPX_2.33 shortname: 068_HB300SPX_2.33 geometry: NCIA250:HB300SPX_2.33 reference_value: -2.684 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 069 HB300SPX_2.44 shortname: 069_HB300SPX_2.44 geometry: NCIA250:HB300SPX_2.44 reference_value: -2.694 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 070 HB300SPX_3.07 shortname: 070_HB300SPX_3.07 geometry: NCIA250:HB300SPX_3.07 reference_value: -3.253 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 071 HB300SPX_3.34 shortname: 071_HB300SPX_3.34 geometry: NCIA250:HB300SPX_3.34 reference_value: -4.782 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 072 HB300SPX_3.42 shortname: 072_HB300SPX_3.42 geometry: NCIA250:HB300SPX_3.42 reference_value: -3.415 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 073 HB300SPX_4.04 shortname: 073_HB300SPX_4.04 geometry: NCIA250:HB300SPX_4.04 reference_value: -3.650 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 074 HB300SPX_4.11 shortname: 074_HB300SPX_4.11 geometry: NCIA250:HB300SPX_4.11 reference_value: -4.238 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 075 HB300SPX_4.13 shortname: 075_HB300SPX_4.13 geometry: NCIA250:HB300SPX_4.13 reference_value: -4.946 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 076 HB300SPX_4.17 shortname: 076_HB300SPX_4.17 geometry: NCIA250:HB300SPX_4.17 reference_value: -7.742 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 077 HB300SPX_4.51 shortname: 077_HB300SPX_4.51 geometry: NCIA250:HB300SPX_4.51 reference_value: -4.039 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 078 HB300SPX_5.02 shortname: 078_HB300SPX_5.02 geometry: NCIA250:HB300SPX_5.02 reference_value: -6.993 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 079 HB300SPX_5.07 shortname: 079_HB300SPX_5.07 geometry: NCIA250:HB300SPX_5.07 reference_value: -4.514 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 080 HB300SPX_5.08 shortname: 080_HB300SPX_5.08 geometry: NCIA250:HB300SPX_5.08 reference_value: -5.603 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 081 HB300SPX_5.18 shortname: 081_HB300SPX_5.18 geometry: NCIA250:HB300SPX_5.18 reference_value: -1.717 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 082 HB300SPX_5.22 shortname: 082_HB300SPX_5.22 geometry: NCIA250:HB300SPX_5.22 reference_value: -0.839 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 083 HB300SPX_5.27 shortname: 083_HB300SPX_5.27 geometry: NCIA250:HB300SPX_5.27 reference_value: -0.672 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 084 HB300SPX_5.33 shortname: 084_HB300SPX_5.33 geometry: NCIA250:HB300SPX_5.33 reference_value: -1.263 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 085 HB300SPX_5.40 shortname: 085_HB300SPX_5.40 geometry: NCIA250:HB300SPX_5.40 reference_value: -1.658 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 086 HB300SPX_6.05 shortname: 086_HB300SPX_6.05 geometry: NCIA250:HB300SPX_6.05 reference_value: -4.311 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 087 HB300SPX_6.06 shortname: 087_HB300SPX_6.06 geometry: NCIA250:HB300SPX_6.06 reference_value: -2.452 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 088 HB300SPX_6.08 shortname: 088_HB300SPX_6.08 geometry: NCIA250:HB300SPX_6.08 reference_value: -2.567 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 089 HB300SPX_6.11 shortname: 089_HB300SPX_6.11 geometry: NCIA250:HB300SPX_6.11 reference_value: -2.656 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 090 HB300SPX_6.26 shortname: 090_HB300SPX_6.26 geometry: NCIA250:HB300SPX_6.26 reference_value: -3.355 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 091 HB300SPX_6.28 shortname: 091_HB300SPX_6.28 geometry: NCIA250:HB300SPX_6.28 reference_value: -2.578 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 092 HB300SPX_6.32 shortname: 092_HB300SPX_6.32 geometry: NCIA250:HB300SPX_6.32 reference_value: -2.451 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 093 HB300SPX_7.01 shortname: 093_HB300SPX_7.01 geometry: NCIA250:HB300SPX_7.01 reference_value: -4.224 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 094 HB300SPX_7.03 shortname: 094_HB300SPX_7.03 geometry: NCIA250:HB300SPX_7.03 reference_value: -3.089 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 095 HB300SPX_7.14 shortname: 095_HB300SPX_7.14 geometry: NCIA250:HB300SPX_7.14 reference_value: -3.433 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 096 HB300SPX_8.02 shortname: 096_HB300SPX_8.02 geometry: NCIA250:HB300SPX_8.02 reference_value: -6.554 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 097 HB300SPX_8.04 shortname: 097_HB300SPX_8.04 geometry: NCIA250:HB300SPX_8.04 reference_value: -4.006 group: HB300SPX tags: "HB300SPX" - !ruby/object:ProtocolDataset::DataSetItem name: 098 HB300SPX_8.10 shortname: 098_HB300SPX_8.10 geometry: NCIA250:HB300SPX_8.10 reference_value: -2.512 group: HB300SPX tags: "HB300SPX" - 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