Data set Dipoles152

Benchmark CCSD(T)/CBS dipole moments in fixed equilibrium geometries

The data set contains 152 items.

Downloads

Here you can download the data set definition file (in YAML format), an archive of the geometries and a dictionary file assigning the system names to the geometry file.

References

1. Hait and Head-Gordon, JCTC 2018

Geometries

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

Reference energies

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

Groups

The data set is divided into following groups (by spin treatment (spin-polarized group includes also singlet systems with broken spin symmetry)):

• spin-restricted
• spin-polarized

Alternative reference data

The data set contains following sets of alternative reference values:

• B-LYP/def2-QZVP
• B3-LYP/def2-QZVP
• HF [1]
• MP2 [1]
• CCSD [1]
• RHF [1]
• RMP2 [1]
• Slater [1]
• SVWN5 [1]
• SPW92 [1]
• PBE [1]
• BLYP [1]
• PBE0 [1]
• B3LYP [1]
• TPSS [1]
• TPSSh [1]
• SCAN [1]
• m06 [1]
• m06-l [1]
• m06-2X [1]
• mn15 [1]
• b97 [1]
• wb97x-d [1]
• wb97x-v [1]
• b97m-v [1]
• wb97m-v [1]
• B97-D [1]
• MN15-L [1]
• SCAN0 [1]
• LRC-wPBE [1]
• LRC-wPBEh [1]
• MN12-SX [1]
• MVS [1]
• MS1 [1]
• MS2 [1]
• MVSh [1]
• MS2h [1]
• b3p86 [1]
• b3pw91 [1]
• revPBE0 [1]
• pbe50 [1]
• SOGGA11-X [1]
• revTPSSh [1]
• t-HCTHh [1]
• m06-hf [1]
• m11 [1]
• m08-HX [1]
• revTPSS [1]
• t-HCTH [1]
• MN12-L [1]
• M11-L [1]
• revPBE [1]
• N12 [1]
• HCTH120 [1]
• BP86 [1]
• SVWN1RPA [1]
• SPZ81 [1]
• wB97 [1]
• wB97X [1]
• wB97X-D3 [1]
• wB97XrV [1]
• wB97MrV [1]
• camb3lyp [1]
• M05 [1]
• M05-2X [1]
• M08-SO [1]
• wM05-D [1]
• wM06-D3 [1]
• N12-SX [1]
• HFLYP [1]
• HSEHJS [1]
• B97-1 [1]
• B97-2 [1]
• BMK [1]
• mBEEF [1]
• PW6B95 [1]
• PWB6K [1]
• GAM [1]
• B97MrV [1]
• VV10 [1]
• SOGGA [1]
• SOGGA11 [1]
• revM06-L [1]
• rCAM-B3LYP [1]
• CAM-QTP00 [1]
• CAM-QTP01 [1]
• wB97X-2(TQZ) [1]
• B2PLYP [1]
• B2GPPLYP [1]
• PTPSS-D3 [1]
• DSD-PBEPBE-D3 [1]
• DSD-PBEP86-D3 [1]
• PWPB95-D3 [1]
• XYG3 [1]
• XYGJ-OS [1]