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 c2e |
G2MP2 | c1e c2e | |
G2 | c1e c2e | |
G3 | c1e c2e | |
G3B3 | c1e c2e | |
G3MP2 | c2e | |
G4 | c1e c2e | |
CBS-Q | c1e c2e |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov c2o | c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov c2o | c1ov c2o | c1ov c2o |
density functional | LSDA | c2o | c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c2o | c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | |||
BLYP | c1ov c2o | c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | ||||||
B1B95 | c1ov c2o | c2ov | c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | ||||
B3LYP | c1ov c2o | c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | ||||
B3LYPultrafine | c2ov | c1ov c2o | c2o | c1ov c2o | c2o | c2o | c2o | c1ov c2o | c2o | c1ov c2o | |||||||||
B3PW91 | c1ov c2o | c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | ||||||
mPW1PW91 | c1ov c2o | c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c2o | c2o | ||||
M06-2X | c2o | c2ov | c1ov c2ov | c2ov | c1ov c2o | c2o | c2o | c2o | c2o | c2o | c1ov c2o | c2o | c2o | c2o | c2o | c2o | |||
PBEPBE | c1ov c2o | c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c2o | c2o | ||||
PBEPBEultrafine | c2ov | c1ov c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||||||||
PBE1PBE | c2o | c2ov | c2ov | c2ov | c1ov c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||
HSEh1PBE | c2o | c1ov c2ov | c2ov | c2ov | c1ov c2o | c2o | c1ov c2o | c2o | c2o | c2o | c2o | c2o | c1ov c2o | c2o | c2o | ||||
TPSSh | c2ov | c2ov | c2ov | c1ov c2o | c2o | c1ov c2o | c2o | c1ov c2o | c2o | c2o | c1ov c2o | c2o | c2o | ||||||
wB97X-D | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | |||||||||||
B97D3 | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1ov c2o | c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | |||
MP2=FULL | c1ov c2o | c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | ||||
MP3 | c1ov c2o | c1o c2o | c2o | c2o | c2o | ||||||||||||||
MP3=FULL | c1ov c2o | c1ov c2o | c2o | c2o | c2o | ||||||||||||||
MP4 | c1ov | c2ov | c1ov c2o | c1ov c2o | c1ov | c2o | c2o | c2o | c2o | c2o | |||||||||
MP4=FULL | c2ov | c2o | c2o | c2o | c2o | c2o | c2o | ||||||||||||
B2PLYP | c2o | c2ov | c2ov | c2ov | c1ov c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c1ov c2o | c2o | c1ov c2o | ||||
B2PLYP=FULL | c2o | c2ov | c2ov | c2ov | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||
B2PLYP=FULLultrafine | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | |||||||||||||||
Configuration interaction | CID | c2ov | c2ov | c2ov | c1ov c2o | c2o | c1ov | ||||||||||||
CISD | c2ov | c2ov | c2ov | c1ov c2o | 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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c1ov | c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c2o | c2o | |||
QCISD(T) | c1ov c2o | c1ov | c2o | c2o | c2o | c2o | c2o | ||||||||||||
QCISD(T)=FULL | c2o | c2o | c2o | c2o | c2o | c2o | |||||||||||||
QCISD(TQ) | c2o | c2o | c2o | c2o | c2o | c2o | |||||||||||||
QCISD(TQ)=FULL | c2o | c2o | c2o | c2o | c2o | c2o | |||||||||||||
Coupled Cluster | CCD | c1ov | c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c2o | c2o | |||
CCSD | c2o | c2o | c2o | c2o | c2o | c2o | |||||||||||||
CCSD=FULL | c2o | c2o | c2o | c2o | c2o | c2o | |||||||||||||
CCSD(T) | c1ov c2o | c1ov | c2o | c2o | c2o | c2o | c2o | ||||||||||||
CCSD(T)=FULL | c2o | c2o | c2o | c2o | c2o | 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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c2ov | c1ov c2o | c2ov | c1ov c2o | c2ov | c2ov | c1ov c2o | ||
density functional | B1B95 | c2ov | ||||||||
B3LYP | c2ov | c1ov c2o | c2ov | c1ov c2o | c2ov | c2ov | c1ov c2o | |||
PBEPBE | c1ov c2o | |||||||||
Moller Plesset perturbation | MP2 | c2ov | c1ov c2o | c2ov | c1ov c2o | c2ov | c2ov | c1ov c2o |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// B3LYP/6-31G* | c1e | |||
MP2FC// MP2FC/6-31G* | c2e | ||||
MP4// HF/6-31G* | c1e | c1e | |||
MP4// B3LYP/6-31G* | c1e | c1e | |||
MP4// MP2/6-31G* | c1e | ||||
Coupled Cluster | CCSD(T)// B3LYP/6-31G* | c1e | c1e | ||
CCSD// MP2FC/6-31G* | c2e | ||||
CCSD(T)// MP2FC/6-31G* | c2e |
6-31G* | 6-31+G** | cc-pVTZ | ||
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hartree fock | HF | s1c1t1 | s1c1t1 | s1c1t1 |
density functional | B3LYP | s1c1t1 | s1c1t1 | s1c1t1 |
6-31G* | 6-31+G** | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t1 | s1c1t1 |
6-31G* | 6-31+G** | cc-pVTZ |