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 | o |
---|---|---|
composite | G1 | e |
G2MP2 | e | |
G2 | e | |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | o | o | o | o | o | o | o | ||
ROHF | ov | ov | ov | ov | ov | ov | ov | ov | o | o | o | o | o | o | ||||||
density functional | LSDA | dnf | o | o | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||
BLYP | ov | o | o | ov | o | o | ov | ov | ov | o | o | ov | ||||||||
B1B95 | ov | o | o | ov | o | o | ov | ov | ov | o | o | o | ov | ov | ||||||
B3LYP | ov | o | o | ov | o | o | ov | ov | ov | o | o | ov | ov | ov | ov | ov | ||||
B3LYPultrafine | o | ov | ||||||||||||||||||
B3PW91 | ov | o | o | ov | o | o | ov | ov | ov | o | o | ov | ||||||||
mPW1PW91 | ov | o | o | ov | o | o | ov | ov | ov | o | o | ov | ov | ov | ||||||
M06-2X | ov | o | o | ov | ov | ov | ov | ov | ov | ov | o | ov | ov | ov | ov | |||||
PBEPBE | ov | o | o | ov | o | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||
HSEh1PBE | o | o | o | ov | o | o | o | o | o | o | o | o | o | o | ||||||
TPSSh | o | o | o | o | ||||||||||||||||
wB97X-D | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||||||
B97D3 | o | o | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | ov | o | o | ov | o | o | o | o | o | o | o | o | o | o | o | ||||
MP2=FULL | ov | o | o | ov | o | o | o | o | o | o | o | o | o | o | o | o | ||||
ROMP2 | ov | o | o | ov | o | o | o | o | o | o | o | o | o | |||||||
MP3 | o | o | ||||||||||||||||||
MP3=FULL | o | o | ||||||||||||||||||
MP4 | o | o | o | o | ||||||||||||||||
B2PLYP=FULLultrafine | o | o | o | o | ||||||||||||||||
Configuration interaction | CID | o | o | ov | o | ov | ||||||||||||||
CISD | o | o | ov | o | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | o | ov | o | ov | o | o | ov | o | o | o | o | dnf | |||||||
QCISD(T) | o | ov | o | |||||||||||||||||
Coupled Cluster | CCD | o | o | ov | o | o | o | ov | o | o | o | o | o | dnf | ||||||
CCSD | o | o | o | |||||||||||||||||
CCSD(T) | o | o | o | o | o | |||||||||||||||
CCSD(T)=FULL | o | o | o | o | dnf | |||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | o | o | ov | o | ov | ov | o | ||
density functional | B3LYP | o | o | o | o | o | o | ov | ||
PBEPBE | ov | |||||||||
Moller Plesset perturbation | MP2 | o | o | o | o | o | o | o |
semi-empirical | AM1 | s1c1t1 |
---|---|---|
PM3 | s1c1t1 |
6-31G* | 6-31+G** | cc-pVTZ | ||
---|---|---|---|---|
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 |