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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 | AM1 | c2o |
---|---|---|
PM3 | c1ov c2o | |
composite | G1 | c1e |
G2MP2 | c1e | |
G2 | c1e | |
G3 | c1e | |
G3B3 | c1e c2e | |
G3MP2 | c1e | |
G4 | c1e c2e | |
CBS-Q | c1e |
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(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov c2ov | c1ov c2ov | c1o c2ov | c1o c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov c2o | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov c2o |
ROHF | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2o | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1o c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||
density functional | LSDA | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c2ov | c1o c2o | c1ov c2o | c1ov c2o | c2o | c1ov | |||||
BLYP | c2ov | c1ov | c1ov c2ov | c1o c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov c2ov | c1o c2o | c1ov c2o | c1ov | c1ov c2o | c1ov | c1ov | ||||
B1B95 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | ||||
B3LYP | c1ov c2ov | c1ov c2ov | c1o c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov c2ov | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | |
B3LYPultrafine | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov | c1ov | c2ov | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | ||||||||
B3PW91 | c2ov | c1o c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov c2ov | c1o c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | ||||
mPW1PW91 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov c2ov | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | |||
M06-2X | c2ov | c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2o | c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c2ov | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1o | ||||
PBEPBE | c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov c2ov | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | |||
PBEPBEultrafine | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov | c1ov | c1ov c2ov | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | ||||||||
PBE1PBE | c1dnf c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c2ov | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | ||||
HSEh1PBE | c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c2ov | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | ||||
TPSSh | c2ov | c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov | c1ov | c1ov | c1ov c2ov | c1o c2o | c1ov c2o | c1ov | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | |||
wB97X-D | c1ov | c1ov c2ov | c1ov c2o | c1ov | c1ov c2ov | c1ov | c1ov c2o | c1ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov | c1ov | c1ov c2o | c1ov | c1ov | c1ov | ||||
B97D3 | c1o c2ov | c1ov c2o | c1ov | c1ov c2ov | c1ov | c1ov c2o | c1ov | c1ov c2o | c2ov | c1ov | c1ov c2o | c1ov | c1ov | c1ov c2o | c1ov | c1ov | c1ov c2o | |||||
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(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1o c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov | c1ov c2o | c1ov c2o | c1ov | c1o c2o | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov |
MP2=FULL | c1ov c2ov | c1ov c2ov | c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov c2o | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2ov | c1ov c2o | c1ov | c1ov | ||
PMP2 | c1o | c1o | ||||||||||||||||||||
ROMP2 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1o | c1ov | c1ov | c1ov | c1ov | |||||
MP3 | c1ov c2o | c1ov c2o | c1ov | c1ov c2o | c1o c2o | c1ov c2o | c1ov | c1ov | ||||||||||||||
MP3=FULL | c1ov c2ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1o c2o | c1ov c2o | c1ov | c1ov | ||||||||||
MP4 | c1ov c2ov | c1ov c2o | c1ov | c1ov c2o | c1ov | c1ov c2o | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | ||||||||||
MP4=FULL | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov | |||||||||||||
B2PLYP | c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov c2o | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | ||||
B2PLYP=FULL | c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov c2o | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | ||||
B2PLYP=FULLultrafine | c1ov | c1ov | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov c2o | c1ov | c1ov c2o | c1ov | c1ov | |||||||
Configuration interaction | CID | c2ov | c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||
CISD | c1ov c2ov | c2ov | c2ov | c1ov c2o | c1o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||
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(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c1ov c2ov | c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov c2o | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | |||
QCISD(T) | c1ov c2o | c1ov | c1ov | c1ov c2o | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | ||||||||||||
QCISD(T)=FULL | c1ov c2ov | c1ov c2ov | c1ov | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov | c1ov | |||||||||||
QCISD(TQ) | c2o | c2o | c1o c2o | c2o | c2o | c2o | c2o | c2o | ||||||||||||||
QCISD(TQ)=FULL | c2ov | c2ov | c2o | c2o | c2o | c2ov | ||||||||||||||||
Coupled Cluster | CCD | c2ov | c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov c2o | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | ||||
CCSD | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov c2o | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | ||||||
CCSD=FULL | c1ov c2ov | c1ov c2o | c1ov | c1ov c2o | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2ov | c1o c2o | c1ov | c1ov | ||||||||||
CCSD(T) | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | ||||||
CCSD(T)=FULL | c1ov c2ov | c1ov | c1ov c2o | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov | ||||||||||||
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(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | ||
ROHF | c1ov | |||||||||
density functional | BLYP | c1ov | ||||||||
B1B95 | c1ov | c1ov | c1ov | |||||||
B3LYP | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | |||
B3LYPultrafine | c1ov | |||||||||
B3PW91 | c1ov | |||||||||
mPW1PW91 | c1ov | |||||||||
M06-2X | c1ov | |||||||||
PBEPBE | c1ov c2o | |||||||||
PBEPBEultrafine | c1ov | |||||||||
PBE1PBE | c1ov | |||||||||
HSEh1PBE | c1ov | |||||||||
TPSSh | c1ov | |||||||||
wB97X-D | c1ov | c1ov | c1ov | c1ov | ||||||
B97D3 | c1ov | |||||||||
Moller Plesset perturbation | MP2 | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | ||
MP2=FULL | c1ov | |||||||||
ROMP2 | c1ov | |||||||||
MP3 | c1ov | |||||||||
MP3=FULL | c1ov | |||||||||
MP4 | c1ov | |||||||||
MP4=FULL | c1ov | |||||||||
B2PLYP | c1ov | |||||||||
B2PLYP=FULL | c1ov | |||||||||
B2PLYP=FULLultrafine | c1ov | |||||||||
Configuration interaction | CID | c1ov | ||||||||
CISD | c1ov | |||||||||
Quadratic configuration interaction | QCISD | c1ov | ||||||||
QCISD(T) | c1ov | |||||||||
QCISD(T)=FULL | c1ov | |||||||||
Coupled Cluster | CCD | c1ov | ||||||||
CCSD | c1ov | |||||||||
CCSD=FULL | c1ov | |||||||||
CCSD(T) | c1ov | |||||||||
CCSD(T)=FULL | c1ov |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | c1e | c1e | c1e | |||
MP2FC// B3LYP/6-31G* | c1e | c1e | c1e | c1e | |||
MP2FC// MP2FC/6-31G* | c1e | c1e | c1e | c1e | c1e | ||
MP4// HF/6-31G* | c1e | c1e | c1e | ||||
MP4// B3LYP/6-31G* | c1e | c1e | c1e | ||||
MP4// MP2/6-31G* | c1e | c1e | c1e | ||||
Coupled Cluster | CCSD// HF/6-31G* | c1e | |||||
CCSD(T)// HF/6-31G* | c1e | ||||||
CCSD// B3LYP/6-31G* | c1e | ||||||
CCSD(T)// B3LYP/6-31G* | c1e | c1e | |||||
CCSD(T)//B3LYP/6-31G(2df,p) | c1e | c1e | |||||
CCSD// MP2FC/6-31G* | c1e | c1e | c1e | ||||
CCSD(T)// MP2FC/6-31G* | c1e | c1e | c1e |