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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Resources > Info on Results > Calculations Done > One molecule |
semi-empirical | PM3 | c1o c2o c3o |
---|---|---|
composite | G1 | c2e |
G2MP2 | c2e | |
G2 | c1e c2e | |
G3 | c1e c2e | |
G3B3 | c1e c2dnf c3e | |
G4 | c2e | |
CBS-Q | c2e c3e |
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 | ||
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hartree fock | HF | c2ov c3o | c3ov | c3ov | c3ov | c2ov c3o | c3o | c3ov | c2ov c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c2ov c3o | c3ov | c3ov | c2ov c3ov | |
density functional | LSDA | c2ov c3o | c3ov | c3ov | c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c3o | c2ov c3o | c3ov | c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||||
BLYP | c2ov c3o | c3o | c2ov c3o | c3ov | c1o c2ov c3o | c2o c3o | c2o c3o | c3o | c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||||||
B1B95 | c2ov c3o | c3ov | c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c3o | c3o | c2ov c3o | c3o | c2ov c3o | ||||||
B3LYP | c2o c3o | c3ov | c3ov | c2o c3ov | c2o c3o | c2o c3o | c2o c3o | c2o c3o | c2o c3o | c3o | c3o | c3o | c2o c3o | c2o c3o | c2o c3o | c2o c3o | c2o c3o | |||
B3LYPultrafine | c2ov c3o | c2ov | ||||||||||||||||||
B3PW91 | c2ov c3o | c3ov | c3ov | c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2o c3o | c2ov c3o | c2ov c3o | |||||||
mPW1PW91 | c2ov c3o | c3ov | c3ov | c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c3o | c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||||
M06-2X | c2ov c3o | c3ov | c3ov | c3ov | c2ov c3o | c2ov c3o | c2ov c3ov | c2ov c3o | c2ov c3ov | c2ov c3o | c1ov c2o c3o | c3ov | c3ov | c3o | c2ov c3o | c2ov c3ov | ||||
PBEPBE | c2ov c3o | c3o | c2ov c3o | c3ov | c2ov c3o | c2ov c3o | c3o | c2ov c3o | c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c3o | c2ov c3o | |||||
PBE1PBE | c2ov c3o | c3ov | c3ov | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c3o | c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||||||
HSEh1PBE | c2ov c3o | c3ov | c3ov | c3ov | c3o | c3o | c2o c3o | c2ov c3o | c2ov c3o | c3o | c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | |||||
TPSSh | c2ov | c2ov | c1ov c2ov c3o | c2ov | ||||||||||||||||
wB97X-D | c1o c2ov c3ov | c1o c2ov c3o | c1ov c2o c3o | c1o c2ov c3o | c1ov c2ov c3ov | c1ov c2o c3o | c1o c2ov c3o | c1ov c2ov c3o | ||||||||||||
B97D3 | c1ov c2o c3ov | c1o c2ov c3o | c1o c2o c3o | c1o c2ov c3o | c1o c3o | c1o c2ov c3o | c1ov c2ov c3o | c1o c2o c3o | c1o c2ov c3o | |||||||||||
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 | c2ov c3o | c3ov | c3ov | c3ov | c1o c2ov c3o | c3o | c2ov c3o | c1o c2ov c3o | c2ov c3o | c2ov c3o | c3o | c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | c2ov c3o | ||
MP2=FULL | c2ov c3o | c3ov | c3ov | c3ov | c2ov c3o | c2ov c3o | c3ov | c2ov c3o | c2ov c3o | c3o | c3o | c3o | c2ov c3o | c3o | c2ov c3o | c2ov c3o | c3ov | |||
MP3 | c2ov c3o | c2o | ||||||||||||||||||
MP3=FULL | c2ov | c2ov | ||||||||||||||||||
MP4 | c3ov | c2ov c3o | c2o c3o | c2o c3o | ||||||||||||||||
B2PLYP=FULLultrafine | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1ov c2dnf c3o | ||||||||||||||||
Configuration interaction | CID | c3ov | c3ov | c3ov | c2ov c3o | c2ov c3o | ||||||||||||||
CISD | c3ov | c3ov | c3ov | c2ov c3o | c2ov c3o | |||||||||||||||
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 | c3ov | c3ov | c3ov | c2o c3o | c2o c3o | c3o | c2o c3o | c2o c3o | c3o | c3o | c2o c3o | c2o c3o | c2o c3o | c2o c3o | |||||
QCISD(T) | c2o c3o | c2o c3o | c2o c3o | c3o | c2o c3o | c2o c3o | ||||||||||||||
Coupled Cluster | CCD | c3ov | c3ov | c3ov | c3o | c2o c3o | c2o c3o | c2o c3o | c2o c3o | c3o | c3o | c2o c3o | c2o c3o | c2o c3o | c3o | |||||
CCSD | c2o c3o | c2o c3o | c2o c3o | |||||||||||||||||
CCSD(T) | c2o c3o | c2o c3o | c2o c3o | c3o | c3o | c2o c3o | c2o c3o | c3o | ||||||||||||
CCSD(T)=FULL | c2ov c3o | c2ov c3o | c2ov c3o | c3o | c3o | c2ov c3o | c3o | c3ov | ||||||||||||
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 | c3ov | c3ov | c3ov | c3o | c2ov c3ov | c3ov | c1ov c2ov c3ov | ||
density functional | B3LYP | c3ov | c2o c3o | c3ov | c3o | c3ov | c3ov | c1ov c3o | ||
PBEPBE | c1o c2ov c3o | |||||||||
Moller Plesset perturbation | MP2 | c3ov | c2ov c3o | c3ov | c2ov c3o | c3ov | c3ov | c1ov c3o |