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 | s1ov s2ov |
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composite | G1 | s1e s2e |
G2MP2 | s1e s2e | |
G2 | s1e s2e | |
G3 | s1e s2e | |
G3B3 | s1e s2e | |
G3MP2 | s1e | |
G4 | s1e s2e | |
CBS-Q | s1e s2e |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
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hartree fock | HF | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov s2ov |
ROHF | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1o | s1o | s1o | s1o | |||||||||||
density functional | LSDA | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s1ov | s1ov | s1ov | s1ov | |||||
BLYP | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | ||||||||
B1B95 | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s1ov s2ov | s2ov | s2ov | s1ov | s1ov | s1ov | s1ov | |||||
B3LYP | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | |||
B3LYPultrafine | s2ov | s1ov s2ov | ||||||||||||||||||||||
B3PW91 | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | ||||||||
mPW1PW91 | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | ||||||||
M06-2X | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | |||||||||||||||||
PBEPBE | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s2ov | s2ov | s2ov | s1ov | s1ov | s1ov | s1ov | ||||
PBEPBEultrafine | s1ov | |||||||||||||||||||||||
PBE1PBE | s1ov s2ov | |||||||||||||||||||||||
HSEh1PBE | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||||||||||||||||
TPSSh | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | ||||||||||||||||||||
wB97X-D | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | ||||||||||||||||
B97D3 | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov s2ov | s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||
MP2=FULL | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov s2ov | s2ov | s1ov | s1ov | s1ov | s1ov | |||||
PMP2 | s1o | s1o | ||||||||||||||||||||||
MP3 | s1ov s2ov | s1ov s2o | s1ov | s1ov | s1ov | s1ov | ||||||||||||||||||
MP3=FULL | s1ov s2ov | s1ov s2ov | ||||||||||||||||||||||
MP4 | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||||||||||||||
B2PLYP | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | ||||||||||||||||
B2PLYP=FULL | s1ov | s1ov | s1ov | |||||||||||||||||||||
B2PLYP=FULLultrafine | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | ||||||||||||||||||||
Configuration interaction | CID | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | ||||||||||||
CISD | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | |||||||
QCISD(T) | s1ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s2ov | s2ov | s1ov | s1ov | s1ov | s1ov | ||||||||||||
Coupled Cluster | CCD | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s2ov | s2ov | s1ov | s1ov | s1ov | s1ov | |||||
CCSD | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||||||||||||
CCSD(T) | s1ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov s2ov | s2ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | |||||||||||
CCSD(T)=FULL | s1ov | s1ov | s1ov | s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
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hartree fock | HF | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | ||
density functional | B1B95 | s1ov | s1ov | |||||||
B3LYP | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | |||
PBEPBE | s1ov s2ov | |||||||||
Moller Plesset perturbation | MP2 | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2FC// HF/6-31G* | s1e | s1e | |||
MP2FC// B3LYP/6-31G* | s1e | s1e | s1e s2e | |||
MP2FC// MP2FC/6-31G* | s1e | s1e | s2e | |||
MP4// HF/6-31G* | s1e | s1e | ||||
MP4// B3LYP/6-31G* | s1e | s1e | ||||
MP4// MP2/6-31G* | s1e | |||||
Coupled Cluster | CCSD// B3LYP/6-31G* | s1e | ||||
CCSD(T)// B3LYP/6-31G* | s1e | s1e s2e | ||||
CCSD(T)//B3LYP/6-31G(2df,p) | s1e | |||||
CCSD// MP2FC/6-31G* | s1e | s2e | ||||
CCSD(T)// MP2FC/6-31G* | s1e | s2e |