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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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semi-empirical | PM3 | |
---|---|---|
PM6 | ||
composite | G2 | 9.684 |
G3 | 9.728 | |
G3B3 | 9.727 | |
G4 | 9.750 | |
CBS-Q | 9.787 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 8.649 | 8.644 | 8.740 | 8.712 | 8.606 | 8.627 | |||
ROHF | 8.657 | 8.681 | ||||||||
density functional | LSDA | 10.409 | ||||||||
BLYP | 9.618 | 9.669 | ||||||||
B1B95 | 9.622 | 9.671 | ||||||||
B3LYP | 9.800 | 9.802 | 9.840 | 9.849 | 9.789 | 9.834 | ||||
B3LYPultrafine | 9.789 | 9.834 | ||||||||
B3PW91 | 9.726 | 9.776 | ||||||||
mPW1PW91 | 9.687 | 9.737 | ||||||||
M06-2X | 9.536 | 9.611 | ||||||||
PBEPBE | 9.647 | 9.704 | ||||||||
PBEPBEultrafine | 9.647 | 9.704 | ||||||||
PBE1PBE | 9.656 | 9.705 | ||||||||
HSEh1PBE | 9.687 | 9.734 | ||||||||
TPSSh | 9.667 | 9.714 | ||||||||
wB97X-D | 9.795 | 9.792 | 9.878 | 9.832 | 9.767 | 9.815 | ||||
B97D3 | 9.605 | 9.653 | ||||||||
Moller Plesset perturbation | MP2 | 8.845 | 8.840 | 8.910 | 8.903 | 9.522 | 9.542 | |||
MP2=FULL | 9.522 | 9.535 | ||||||||
ROMP2 | 9.537 | |||||||||
MP3 | 9.544 | 9.562 | ||||||||
MP3=FULL | 9.538 | 9.549 | ||||||||
MP4 | 9.577 | 9.597 | ||||||||
MP4=FULL | 9.576 | 9.590 | ||||||||
B2PLYP | 9.650 | 9.684 | ||||||||
B2PLYP=FULL | 9.650 | 9.682 | ||||||||
B2PLYP=FULLultrafine | 9.650 | 9.682 | ||||||||
Configuration interaction | CID | 9.418 | 9.421 | |||||||
CISD | 9.414 | 9.415 | ||||||||
Quadratic configuration interaction | QCISD | 9.520 | 9.537 | |||||||
QCISD(T) | 9.563 | 9.581 | ||||||||
QCISD(T)=FULL | 9.559 | 9.571 | ||||||||
Coupled Cluster | CCD | 9.523 | 9.541 | |||||||
CCSD | 9.519 | 9.536 | ||||||||
CCSD=FULL | 9.514 | 9.525 | ||||||||
CCSD(T) | 9.563 | 9.581 | ||||||||
CCSD(T)=FULL | 9.560 | 9.571 |