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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 | PM3 | s2c1o s1c2o |
---|---|---|
composite | G1 | s1c1e |
G2MP2 | s1c1e | |
G2 | s1c1e | |
G3 | s1c1e s2c1e | |
G3B3 | s1c1e | |
G3MP2 | s1c1e | |
G4 | s1c1e | |
CBS-Q | s1c1e s2c1e |
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-pVDZ | daug-cc-pVTZ | ||
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hartree fock | HF | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov s1c2ov |
density functional | BLYP | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov s1c2ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o | s1c1ov | |||
B1B95 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o | s1c1ov | s1c1ov | s1c1ov | ||||
B3LYP | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |
B3LYPultrafine | s1c1ov | s1c1ov | s1c1ov | s1c1o | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||||||
B3PW91 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | ||||
mPW1PW91 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | ||||
M06-2X | s1c1ov | s1c1ov | s1c1ov s2c1ov s1c2ov | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov s1c2ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||
PBEPBE | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o | s1c1ov | s1c1o | s1c1ov | s1c1ov | |||
PBEPBEultrafine | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||||||
PBE1PBE | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||
HSEh1PBE | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1o s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||
TPSSh | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1o s2c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||
wB97X-D | s1c1ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1o s2c1ov s1c2ov | s1c1o s2c1ov s1c2ov | s1c1o | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1o | s1c1ov | s1c1ov | |||
B97D3 | s1c1ov | s1c1ov s2c1ov s1c2ov | s1c1ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1o | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1ov | s1c1ov s2c1ov s1c2ov | |||
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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1o | s1c1o s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o s2c1ov s1c2ov | s1c1ov | s1c1o | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov |
MP2=FULL | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o | s1c1ov | s1c1ov | s1c1o | ||
MP3 | s1c1ov | s1c1ov s2c1ov | |||||||||||||||||||||
MP3=FULL | s1c1ov s2c1ov | s1c1ov s2c1ov | |||||||||||||||||||||
MP4 | s1c1ov | ||||||||||||||||||||||
B2PLYP | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||||
B2PLYP=FULL | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o | s1c1ov | |||||
B2PLYP=FULLultrafine | s1c1ov s2c1ov s1c2ov | s2c1ov s1c2ov | s2c1ov s1c2ov | s1c1ov s2c1ov s1c2ov | |||||||||||||||||||
Configuration interaction | CID | s1c1ov | |||||||||||||||||||||
CISD | s1c1ov | ||||||||||||||||||||||
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | ||||||||||||||||
Coupled Cluster | CCD | s1c1ov | |||||||||||||||||||||
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-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 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov s1c2ov | ||
density functional | BLYP | s1c1ov | ||||||||
B1B95 | s1c1ov | s1c1ov | s1c1ov | |||||||
B3LYP | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov s2c1ov s1c2ov | |||
B3LYPultrafine | s1c1ov | |||||||||
B3PW91 | s1c1ov | |||||||||
mPW1PW91 | s1c1ov | |||||||||
M06-2X | s1c1ov | |||||||||
PBEPBE | s1c1ov s2c1ov s1c2ov | |||||||||
PBEPBEultrafine | s1c1ov | |||||||||
PBE1PBE | s1c1ov | |||||||||
HSEh1PBE | s1c1ov | |||||||||
TPSSh | s1c1ov | |||||||||
wB97X-D | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | |||
B97D3 | s1c1ov | |||||||||
Moller Plesset perturbation | MP2 | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1ov | s1c1o s2c1ov s1c2ov | ||
MP2=FULL | s1c1ov | |||||||||
B2PLYP | s1c1ov | |||||||||
B2PLYP=FULL | s1c1ov |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
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Moller Plesset perturbation | MP2FC// HF/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | |
MP2FC// B3LYP/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | ||
MP2FC// MP2FC/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | |
MP4// HF/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | |||
MP4// B3LYP/6-31G* | s1c1e | s1c1e | s1c1e | ||||
MP4// MP2/6-31G* | s1c1e | s1c1e | s1c1e | ||||
Coupled Cluster | CCSD// HF/6-31G* | s1c1e | s1c1e | s1c1e | |||
CCSD(T)// HF/6-31G* | s1c1e | s1c1e | s1c1e | ||||
CCSD// B3LYP/6-31G* | s1c1e | s1c1e | |||||
CCSD(T)// B3LYP/6-31G* | s1c1e | s1c1e | |||||
CCSD(T)//B3LYP/6-31G(2df,p) | s1c1e | s1c1e | |||||
CCSD// MP2FC/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | |
CCSD(T)// MP2FC/6-31G* | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e | s1c1e |
semi-empirical | AM1 | s1c1t2 |
---|---|---|
PM3 | s1c1t2 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
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hartree fock | HF | s1c1t2 | s1c1t2 | s1c1t2 | s1c1t1 |
density functional | B3LYP | s1c1t2 | s1c1t2 | s1c1t1 | s1c1t1 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1t2 | s1c1t1 | s1c1t1 | |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ |