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 | c1ov |
---|---|---|
composite | G1 | c1e |
G2MP2 | c1e | |
G2 | c1e | |
G3 | c1e | |
G3B3 | c1e | |
G3MP2 | c1e | |
G4 | c1e | |
CBS-Q | c1e |
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 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov |
density functional | BLYP | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||
B1B95 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||
B3LYP | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
B3LYPultrafine | c1ov | c1ov | c1ov | ||||||||||||||||
B3PW91 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||
mPW1PW91 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||
M06-2X | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||||
PBEPBE | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||
PBEPBEultrafine | c1ov | ||||||||||||||||||
PBE1PBE | c1ov | ||||||||||||||||||
HSEh1PBE | c2ov | c1ov | c2ov | c2ov | |||||||||||||||
TPSSh | c1ov | c1ov | c1ov | c1ov | |||||||||||||||
wB97X-D | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||
B97D3 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||
MP2=FULL | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||
MP3 | c1o | ||||||||||||||||||
MP3=FULL | c1ov | c1ov | |||||||||||||||||
MP4 | c1ov | c1ov | |||||||||||||||||
B2PLYP | c1ov | c1ov | c1ov | c1ov | |||||||||||||||
B2PLYP=FULLultrafine | c1ov | c1ov | c1ov | c1ov | |||||||||||||||
Configuration interaction | CID | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||||
CISD | c1ov | c1ov | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1o | ||||
QCISD(T) | c1ov | c1ov | c1ov | ||||||||||||||||
Coupled Cluster | CCD | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1o | c1o | |||||
CCSD | c1ov | c1ov | c1ov | c1ov | c1ov | c1o | |||||||||||||
CCSD=FULL | c1ov | c1ov | c1ov | c1o | |||||||||||||||
CCSD(T) | 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 | 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 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||
density functional | B1B95 | c1ov | c1ov | |||||||
B3LYP | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
PBEPBE | c1ov | |||||||||
Moller Plesset perturbation | MP2 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov |
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 | |||
MP2FC// B3LYP/6-31G* | c1e | c1e | c1e | ||||
MP2FC// MP2FC/6-31G* | c1e | c1e | c1e | c1e | |||
MP4// HF/6-31G* | c1e | c1e | c1e | ||||
MP4// B3LYP/6-31G* | c1e | c1e | c1e | ||||
MP4// MP2/6-31G* | c1e | c1e | |||||
Coupled Cluster | CCSD(T)//B3LYP/6-31G(2df,p) | c1e | c1e | ||||
CCSD// MP2FC/6-31G* | c1e | c1e | |||||
CCSD(T)// MP2FC/6-31G* | c1e | c1e |
6-31G* | cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|---|
hartree fock | HF | s1c1t1 | s1c1t1 | s1c1t1 |
density functional | B3LYP | s1c1t1 | s1c1t1 | s1c1t1 |
wB97X-D | s1c1t2 | s1c1t2 | ||
B97D3 | s1c1t1 | s1c1t1 | s1c1t1 | |
6-31G* | cc-pVTZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t1 | s1c1t1 |
Coupled Cluster | CCSD | s1c1t1 | s1c1t1 | |
6-31G* | cc-pVTZ | aug-cc-pVTZ |