The ISOL22 subset

Geometries and reference data

• Geometries
  (The README file contains information about charged species)
• Reference data

Results

LDA density functionals

• SPW92
• SVWN

GGA density functionals

• B97-D3 (also without D3-correction)
• BP86 and BP86-D3
• BOP and BOP-D3
• BLYP and BLYP-D3
• mPWLYP and mPWLYP-D3
• OLYP and OLYP-D3
• PBE and PBE-D3
• PBEsol and PBEsol-D3
• revPBE and revPBE-D3
• OPBE and OPBE-D3
• BPBE and BPBE-D3
• rPW86PBE and rPW86PBE-D3
• SSB and SSB-D3
• revSSB and revSSB-D3

meta-GGA density functionals

• TPSS and TPSS-D3
• oTPSS and oTPSS-D3
• M06L and M06L-D3

hybrid density functionals

• B3LYP and B3LYP-D3
• B3PW91 and B3PW91-D3
• BHLYP and BHLYP-D3
• PBE0 and PBE0-D3
• PBE38 and PBE38-D3
• revPBE0 and revPBE0-D3
• revPBE38 and revPBE38-D3
• TPSSh and TPSSh-D3
• TPSS0 and TPSS0-D3
• PW6B95 and PW6B95-D3
• MPW1B95 and MPW1B95-D3
• PWB6K and PWB6K-D3
• MPWB1K and MPWB1K-D3
• B1B95 and B1B95-D3
• BMK and BMK-D3
• M05 and M05-D3
• M052X and M052X-D3
• M06 and M06-D3
• M062X and M062X-D3
• M06HF and M06HF-D3
• CAM-B3LYP and CAM-B3LYP-D3
• LC-ωPBE and LC-ωPBE-D3
• ωB97X-D

double-hybrid density functionals

• B2PLYP and B2PLYP-D3
• XYG3
• B2GPPLYP and B2GPPLYP-D3
• PTPSS and PTPSS5-D3
• PWPB95 and PWPB95-D3
• DSD-BLYP and DSD-BLYP-D3

wave function based methods

• HF, HF-D3 and HF-D3(BJ) at the CBS limit
• MP2 at the CBS limit
• SCS-MP2 at the CBS limit
• S2-MP2 at the CBS limit
• SOS-MP2 at the CBS limit