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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 | c1o c2o |
---|---|---|
composite | G3B3 | c1e c2e |
G3MP2 | c2e | |
G4 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | ||||||||||
density functional | LSDA | c1ov | c1ov | c1ov | |||||||||||||||
BLYP | c1o c2ov | ||||||||||||||||||
B3LYP | c2ov | c2ov | c2ov | c2ov | c1o c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c1o | c2ov | c2ov | c2ov | c1ov c2ov | c2ov | |||
B3LYPultrafine | c1ov | ||||||||||||||||||
M06-2X | c1ov c2ov | c1ov | c1ov | ||||||||||||||||
PBE1PBE | c1ov | ||||||||||||||||||
HSEh1PBE | c1o | c1ov | c1o | c1ov | |||||||||||||||
TPSSh | c1o c2ov | c1o c2ov | c1ov c2ov | c1ov c2ov | |||||||||||||||
wB97X-D | c1o c2ov | c1ov c2ov | c1o c2ov | c1ov c2ov | c1o c2ov | c1o c2ov | c1ov c2ov | c1ov c2ov | |||||||||||
B97D3 | c1o c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | 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 | c2ov | c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov | c2ov | |||||||||||
MP3 | c1o c2o | ||||||||||||||||||
MP3=FULL | c1ov c2o | c1o c2ov | |||||||||||||||||
B2PLYP | c1ov | c1ov c2ov | |||||||||||||||||
B2PLYP=FULLultrafine | 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 | c2ov | |||||||||||||||||
Coupled Cluster | CCD | 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 | 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 c2o | |||
density functional | B3LYP | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | c1ov c2ov | ||
PBEPBE | c1ov c2ov | |||||||||
Moller Plesset perturbation | MP2 | c2ov | c2ov | c2ov | c2ov | c2ov | c1ov c2ov |
aug-cc-pVTZ | ||
---|---|---|
Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | c2e |
Coupled Cluster | CCSD// MP2FC/6-31G* | c2e |
CCSD(T)// MP2FC/6-31G* | c2e |