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 | s1o |
---|---|---|
PM3 | s1o | |
composite | G1 | s1e |
G2MP2 | s1e | |
G2 | s1e | |
G3 | s1e | |
G3B3 | s1e | |
G3MP2 | s1e | |
G4 | s1e | |
CBS-Q | s1e |
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
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hartree fock | HF | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o s2o | |||||
ROHF | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | ||||||||||||
density functional | LSDA | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | ||||||||
BLYP | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||
B1B95 | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | ||||||
B3LYP | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||
B3LYPultrafine | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | ||||||||
B3PW91 | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||
mPW1PW91 | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | ||||||||
M06-2X | s1o | s1o | s1o s2o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||
PBEPBE | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||
PBEPBEultrafine | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||||||
PBE1PBE | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | ||||||||||
HSEh1PBE | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||
TPSSh | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o s2o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||
wB97X-D | s1o | s1o | s1o s2o | s1o | s1o s2o | s1o | s1o s2o | s1o | s1o s2o | s1o | s1o s2o | s1o s2o | s1o s2o | s1o | s1o | s1o s2o | s1o | s1o | s1o | |||||||
B97D3 | s1o | s1o s2o | s1o | s1o | s1o s2o | s1o | s1o s2o | s1o | s1o s2o | s1o | s1o s2o | s1o s2o | s1o | s1o s2o | s1o | s1o | s1o s2o | s1o | s1o | s1o | ||||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1o | s1o | s1o | s1o | s1o s2o | s1o | s1o | s1o s2o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||
MP2=FULL | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||
ROMP2 | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||||||
MP3 | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||||||||||||
MP3=FULL | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | ||||||||||
MP4 | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | ||||||||||||||||
MP4=FULL | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||||||||||
B2PLYP | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||
B2PLYP=FULL | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||
B2PLYP=FULLultrafine | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||
Configuration interaction | CID | s1o | s1o | s1o | s1o | s1o | s1o | s1o | ||||||||||||||||||
CISD | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||||||||||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||
QCISD(T) | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||||||||||
QCISD(T)=FULL | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | ||||||||||||||||
QCISD(TQ) | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | ||||||||||||||||||
QCISD(TQ)=FULL | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | ||||||||||||||||||
Coupled Cluster | CCD | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | ||||||
CCSD | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||||||||
CCSD=FULL | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||||||||
CCSD(T) | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | ||||||||||
CCSD(T)=FULL | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | s1o | |||||||||||||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | 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 | s1o | s1o | s1o | s1o | s1o | s1o | s1o s2o | ||
density functional | B1B95 | s1o | ||||||||
B3LYP | s1o | s1o | s1o | s1o | s1o | s1o | s1o s2o | |||
B3LYPultrafine | s1o | s1o | ||||||||
PBEPBE | s1o s2o | |||||||||
wB97X-D | s1o | s1o | s1o | s1o | s1o | s1o | ||||
Moller Plesset perturbation | MP2 | s1o | s1o | s1o | s1o | s1o | s1o | s1o s2o | ||
ROMP2 | s1o | s1o | s1o | s1o |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | s1e | s1e | s1e | s1e |
MP2FC// MP2FC/6-31G* | s1e | ||||
Coupled Cluster | CCSD(T)// HF/6-31G* | s1e | s1e | s1e | s1e |
CCSD(T)// B3LYP/6-31G* | s1e | ||||
CCSD// MP2FC/6-31G* | s1e | ||||
CCSD(T)// MP2FC/6-31G* | s1e |