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 | AM1 | c1ov c2ov |
---|---|---|
PM3 | c1ov c2ov | |
composite | G1 | c1e c2e |
G2MP2 | c1e c2e | |
G2 | c1e c2e | |
G3 | c1e c2e | |
G3B3 | c1e c2e | |
G4 | c1e c2e | |
CBS-Q | 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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |
density functional | BLYP | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |
B1B95 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
B3LYP | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
B3LYPultrafine | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||
B3PW91 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
mPW1PW91 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
M06-2X | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
PBEPBE | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
PBEPBEultrafine | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||
PBE1PBE | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
HSEh1PBE | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
TPSSh | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
wB97X-D | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
B97D3 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | |
MP2=FULL | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1o c2ov | ||
MP3 | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | ||||||||||||
MP4=FULL | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||||
B2PLYP | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
B2PLYP=FULL | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | ||
B2PLYP=FULLultrafine | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||
Configuration interaction | CID | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | |||||||||
CISD | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2o | c1ov c2ov | c1ov 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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | ||
QCISD(T) | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1o | ||||||||||
QCISD(T)=FULL | c1ov c2ov | c1ov | c1ov | c1ov | ||||||||||||||
Coupled Cluster | CCD | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1o c2o | ||
CCSD | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1o c2o | ||||||
CCSD=FULL | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1o c2o | ||||||||||
CCSD(T) | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c2o | ||||||
CCSD(T)=FULL | c1o c2ov | c2ov | c1ov c2ov | c1o c2o | c1ov 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 | 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 c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||
density functional | BLYP | c1ov c2ov | ||||||||
B1B95 | c1ov c2ov | |||||||||
B3LYP | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |||||
B3LYPultrafine | c1ov c2ov | |||||||||
B3PW91 | c1ov c2ov | |||||||||
mPW1PW91 | c1ov c2ov | |||||||||
M06-2X | c1ov c2ov | |||||||||
PBEPBE | c1ov c2ov | |||||||||
PBEPBEultrafine | c1ov c2ov | |||||||||
PBE1PBE | c1ov c2ov | |||||||||
HSEh1PBE | c1ov c2ov | |||||||||
TPSSh | c1ov c2ov | |||||||||
wB97X-D | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | |||||
B97D3 | c1ov c2ov | |||||||||
Moller Plesset perturbation | MP2 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||
MP2=FULL | c1ov c2ov | |||||||||
MP3 | c1o c2ov | |||||||||
MP4=FULL | c1ov | |||||||||
B2PLYP | c1ov c2ov | |||||||||
B2PLYP=FULL | c1ov c2ov | |||||||||
B2PLYP=FULLultrafine | c1ov c2ov | |||||||||
Configuration interaction | CID | c1ov c2ov | ||||||||
CISD | c1ov c2ov | |||||||||
Quadratic configuration interaction | QCISD | c1ov c2ov | ||||||||
QCISD(T) | c1ov c2ov | |||||||||
QCISD(T)=FULL | c1o | |||||||||
Coupled Cluster | CCD | c1ov c2ov | ||||||||
CCSD | c1ov c2ov | |||||||||
CCSD=FULL | c1ov c2ov | |||||||||
CCSD(T)=FULL | c1o |
semi-empirical | PM6 | s1c1t1 |
---|
6-31G* | cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|---|
hartree fock | HF | s1c1t1 | s1c1t1 | |
density functional | B3LYP | s1c1t1 | s1c1t1 | |
wB97X-D | s1c1t1 | s1c1t1 | ||
B97D3 | s1c1t1 | s1c1t1 | ||
6-31G* | cc-pVTZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t1 | |
B2PLYP | s1c1t1 | |||
Coupled Cluster | CCSD | s1c1t1 | s1c1t1 | |
6-31G* | cc-pVTZ | aug-cc-pVTZ |