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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 | c2ov |
---|---|---|
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 | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov | c1ov c2ov |
density functional | LSDA | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |||||
BLYP | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | |||||
B1B95 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | |||||
B3LYP | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov | ||
B3LYPultrafine | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||||||
B3PW91 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | |||||
mPW1PW91 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | |||||
M06-2X | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||
PBEPBE | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov | ||||
PBEPBEultrafine | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||||||
PBE1PBE | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||
HSEh1PBE | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||
TPSSh | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov | ||||
wB97X-D | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov | ||||
B97D3 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | |||
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 | Sadlej_pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov | c1ov | |
MP2=FULL | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov | |||
MP3 | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1o c2o | ||||||||||||||||
MP3=FULL | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1o | |||||||
MP4 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1dnf | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1o c2o | |||||||||||||
MP4=FULL | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1o c2o | ||||||||||||||
B2PLYP | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||
B2PLYP=FULL | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | ||||||
B2PLYP=FULLultrafine | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||
Configuration interaction | CID | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov | c1o | |||||||||||||
CISD | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | 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 | Sadlej_pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c2o | ||||||
QCISD(T) | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1dnf | ||||||||||||||
QCISD(T)=FULL | c1ov c2ov | c1ov c2ov | c1o | c1ov c2o | c1o c2o | c1dnf | c1o c2o | c1o | c1dnf | |||||||||||||
QCISD(TQ) | c1ov | |||||||||||||||||||||
Coupled Cluster | CCD | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1o c2o | c1ov c2ov | |||||||
CCSD | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1dnf | c1ov c2ov | c1dnf c2o | c1dnf | ||||||||||||
CCSD=FULL | c1ov c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1o | ||||||||||||||
CCSD(T) | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1o | c1ov c2o | c1ov c2ov | c1ov c2o | c1o | c1ov c2o | c1dnf | |||||||||
CCSD(T)=FULL | c1ov c2ov | c1o | c1ov c2ov | c1ov c2ov | c1o | c1ov c2ov | c1o | c1dnf | ||||||||||||||
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 | Sadlej_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 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
density functional | LSDA | c1ov | ||||||||
BLYP | c1ov | |||||||||
B1B95 | c1ov | c1ov | c1ov | |||||||
B3LYP | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |||
B3LYPultrafine | c1ov | |||||||||
B3PW91 | c1ov | |||||||||
mPW1PW91 | c1ov | |||||||||
M06-2X | c1ov | |||||||||
PBEPBE | c1ov c2ov | |||||||||
PBEPBEultrafine | c1ov | |||||||||
PBE1PBE | c1ov | |||||||||
HSEh1PBE | c1ov | |||||||||
TPSSh | c1ov | |||||||||
wB97X-D | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov | |||
B97D3 | c1ov | |||||||||
Moller Plesset perturbation | MP2 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
MP2=FULL | c1ov | |||||||||
MP3 | c1ov | |||||||||
MP3=FULL | c1o | |||||||||
MP4 | c1ov | |||||||||
MP4=FULL | c1o | |||||||||
B2PLYP | c1ov | |||||||||
B2PLYP=FULL | c1ov | |||||||||
B2PLYP=FULLultrafine | c1ov | |||||||||
Configuration interaction | CID | c1o | ||||||||
CISD | c1ov | |||||||||
Quadratic configuration interaction | QCISD | c1o | ||||||||
QCISD(T) | c1o | |||||||||
QCISD(T)=FULL | c1o | |||||||||
Coupled Cluster | CCD | c1ov | ||||||||
CCSD | c1ov | |||||||||
CCSD=FULL | c1o | |||||||||
CCSD(T) | c1ov | |||||||||
CCSD(T)=FULL | c1o |
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 | c1e | c1e | |
MP2FC// B3LYP/6-31G* | c1e | c1e | c1e | c1e | |||
MP2FC// MP2FC/6-31G* | c1e | c1e | c1e | c1e | c2e | c1e | |
MP4// HF/6-31G* | c1e | c1e | c1e | c1e | |||
MP4// B3LYP/6-31G* | c1e | c1e | c1e | ||||
MP4// MP2/6-31G* | c1e | c1e | c1e | ||||
Coupled Cluster | CCSD// HF/6-31G* | c1e | c1e | c1e | |||
CCSD(T)// HF/6-31G* | c1e | c1e | c1e | ||||
CCSD// B3LYP/6-31G* | c1e | ||||||
CCSD(T)// B3LYP/6-31G* | c1e | ||||||
CCSD(T)//B3LYP/6-31G(2df,p) | c1e | c1e | |||||
CCSD// MP2FC/6-31G* | c1e | c1e | c2e | ||||
CCSD(T)// MP2FC/6-31G* | c1e | c1e | c2e |
semi-empirical | AM1 | s1c1t3 |
---|---|---|
PM3 | s1c1t3 | |
molecular mechanics | AMBER | s1c1t1 |
DREIDING | s1c1t3 | |
UFF | s1c1t1 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
---|---|---|---|---|---|
hartree fock | HF | s1c1t3 | s1c1t3 | s1c1t3 | s1c1t3 |
density functional | B3LYP | s1c1t3 | s1c1t3 | s1c1t3 | s1c1t3 |
wB97X-D | s1c1t1 | s1c1t1 | |||
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1t3 | s1c1t3 | s1c1t3 | s1c1t1 |
Coupled Cluster | CCSD | s1c1t1 | |||
3-21G | 6-31G* | 6-31+G** | cc-pVTZ |