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 s3e |
G2MP2 | s1e s3e | |
G2 | s1e s2e s3e | |
G3 | s1e s2e s3e | |
G3B3 | s1e s2e s3e | |
G4 | s1e s2e s3e | |
CBS-Q | s1e s2e s3e |
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 | daug-cc-pVTZ | ||
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hartree fock | HF | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov | |
ROHF | 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 s2ov | s1ov s2ov | |||||
density functional | LSDA | s1ov s2ov s3ov | s1ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||
BLYP | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||||
B1B95 | s1ov s2ov s3ov | s1ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||
B3LYP | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||
B3LYPultrafine | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||||||||
B3PW91 | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||||
mPW1PW91 | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||
M06-2X | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||
PBEPBE | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||
PBEPBEultrafine | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||||||||
PBE1PBE | s1ov s2ov s3ov | s1ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||
HSEh1PBE | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2o s3o | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||
TPSSh | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||||
wB97X-D | s2ov s3ov | s2ov s3ov | s2ov s3ov | s2ov s3ov | s1ov s2ov | s1ov s2ov | s2ov s3ov | s2ov s3ov | ||||||||||||
B97D3 | s1ov s2o | s1ov s2o | s1ov s2o | s1ov s2o | s1ov s2ov | s1ov | s1ov s2ov | s1ov s2o | 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||
MP2=FULL | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||
ROMP2 | s1ov s2ov | s1ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | ||||||
MP3 | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||||||||||||
MP3=FULL | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||||||||||||
MP4 | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||||||||||
MP4=FULL | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||||||||||
B2PLYP | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||
B2PLYP=FULL | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||
B2PLYP=FULLultrafine | s2o | s2ov | s1ov | s1ov | ||||||||||||||||
Configuration interaction | CID | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||||||||||||
CISD | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||
QCISD(T) | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||||||||||||
QCISD(T)=FULL | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||||||||||
QCISD(TQ) | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||||||||||
QCISD(TQ)=FULL | s1ov s2ov s3ov | s3ov | s3o | s1o s2dnf s3o | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||||||||||||
Coupled Cluster | CCD | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | |||||
CCSD | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||||||||||
CCSD=FULL | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||||||||||
CCSD(T) | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||||||||||
CCSD(T)=FULL | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | ||||||||||||
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 | 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 s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov | ||
density functional | B3LYP | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov | ||
PBEPBE | s1ov s2ov | |||||||||
Moller Plesset perturbation | MP2 | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov s3ov | s1ov s2ov |