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 | s2o |
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PM3 | s1o s2o | |
composite | G1 | s1e s2e |
G2MP2 | s1e s2e | |
G2 | s1e s2e | |
G3 | s1e s2e | |
G3B3 | s1e s2e | |
G3MP2 | s2e | |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | s2o | s2o | s2o | s2o | s1o s2o | s2o | s2o | s2o | s2o | s2o | s1o s2o | s2o | s2o | s2o | s2o | s2o | s2o | s1o s2o | |
ROHF | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||
density functional | LSDA | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | ||||
BLYP | s2o | s2o | s2o | s2o | s1o s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||
B1B95 | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||
B3LYP | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s1o s2o | s1o s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||
B3LYPultrafine | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | ||||||||||
B3PW91 | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||
mPW1PW91 | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||
M06-2X | s2o | s2o | s1o s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||
PBEPBE | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||
PBEPBEultrafine | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | ||||||||||
PBE1PBE | s2o | s2o | s2o | s2o | s1o s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||
HSEh1PBE | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||
TPSSh | s2o | s2o | s2o | s1o s2o | s2o | s1o s2o | s2o | s1o | s2o | s2o | s1o s2o | s2o | s2o | |||||||
wB97X-D | s1o s2o | s1o s2o | s1o s2o | s1o s2o | s1o s2o | s1o s2o | s1o s2o | s1o s2o | ||||||||||||
B97D3 | s1o s2o | s1o s2o | s1o s2o | s1o s2o | s1o s2o | s1o s2o | s1o s2o | s1o s2o | ||||||||||||
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 | s2o | s2o | s2o | s2o | s1o s2o | s2o | s2o | s1o s2o | s2o | s2o | s1o s2o | s2o | s2o | s2o | s2o | s2o | s2o | ||
MP2=FULL | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s1o s2o | s2o | |||
ROMP2 | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | ||||||
MP3 | s2o | s2o | s2o | s2o | s2o | |||||||||||||||
MP3=FULL | s2o | s2o | s2o | s2o | s2o | |||||||||||||||
MP4 | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s1o s2o | ||||||||||||
MP4=FULL | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||||||||||
B2PLYP | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||
B2PLYP=FULL | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||
Configuration interaction | CID | s2o | s2o | s2o | s2o | s2o | ||||||||||||||
CISD | s2o | s2o | s2o | s2o | s2o | |||||||||||||||
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 | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||
QCISD(T) | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||||||||||
QCISD(T)=FULL | s1o s2o | s1o s2o | s1o s2o | s1o s2o | s1o s2o | s1o s2o | s1o s2o | s1o s2o | ||||||||||||
QCISD(TQ) | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | ||||||||||||
QCISD(TQ)=FULL | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | ||||||||||||
Coupled Cluster | CCD | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||
CCSD | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||||||||
CCSD=FULL | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | |||||||||||
CCSD(T) | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | ||||||||||
CCSD(T)=FULL | s2o | s2o | s2o | s2o | s2o | s2o | s2o | s2o | ||||||||||||
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 | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | s2o | s2o | s2o | s2o | s2o | s2o | s1o s2o | ||
density functional | B3LYP | s2o | s2o | s2o | s2o | s2o | s2o | s1o s2o | ||
PBEPBE | s1o s2o | |||||||||
Moller Plesset perturbation | MP2 | s2o | s2o | s2o | s2o | s2o | s2o | s1o s2o |
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 |