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 | o |
---|---|---|
PM3 | ov | |
composite | G3 | e |
G3B3 | e | |
G3MP2 | e | |
G4 | e | |
CBS-Q | e |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov |
density functional | BLYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||
B1B95 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
B3LYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
B3LYPultrafine | ov | ov | ov | ||||||||||||||||
B3PW91 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
mPW1PW91 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
M06-2X | ov | ov | ov | ||||||||||||||||
PBEPBE | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||
PBEPBEultrafine | ov | ||||||||||||||||||
PBE1PBE | ov | ||||||||||||||||||
HSEh1PBE | ov | ov | ov | ov | |||||||||||||||
TPSSh | ov | ov | ov | ov | |||||||||||||||
wB97X-D | ov | ov | ov | ov | ov | ov | ov | ov | |||||||||||
B97D3 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
MP2=FULL | ov | ov | ov | ov | ov | ov | o | ||||||||||||
MP3 | ov | ov | |||||||||||||||||
MP3=FULL | ov | ov | |||||||||||||||||
B2PLYP | ov | ov | |||||||||||||||||
B2PLYP=FULLultrafine | ov | ov | ov | ov | |||||||||||||||
Configuration interaction | CID | ov | |||||||||||||||||
CISD | ov | ||||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | ov | o | ov | ov | ov | |||||||||||||
Coupled Cluster | CCD | ov | |||||||||||||||||
CCSD(T) | ov | ||||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | ov | ov | ov | ov | ov | ov | ov | ||
density functional | B1B95 | ov | ov | |||||||
B3LYP | ov | ov | ov | ov | ov | ov | ov | |||
PBEPBE | ov | |||||||||
Moller Plesset perturbation | MP2 | ov | ov | ov | ov | ov | ov | ov |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | e | e | ||
MP2FC// B3LYP/6-31G* | e | ||||
MP2FC// MP2FC/6-31G* | e | e | e | e | |
MP4// HF/6-31G* | e | ||||
Coupled Cluster | CCSD// HF/6-31G* | e | e | ||
CCSD(T)// HF/6-31G* | e | e | |||
CCSD(T)//B3LYP/6-31G(2df,p) | e | ||||
CCSD// MP2FC/6-31G* | e | e | |||
CCSD(T)// MP2FC/6-31G* | e | e |
semi-empirical | AM1 | s1c1t1 |
---|---|---|
PM3 | s1c1t1 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
---|---|---|---|---|---|
hartree fock | HF | s1c1t1 | s1c1t1 | s1c1t1 | |
density functional | B3LYP | s1c1t1 | s1c1t1 | s1c1t1 | s1c1t1 |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t1 | s1c1t1 | |
3-21G | 6-31G* | 6-31+G** | cc-pVTZ |