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 | s2c1o |
---|---|---|
PM3 | s1c1ov s2c1o s2c2ov | |
composite | G1 | s1c1e s2c1e s2c2e |
G2MP2 | s1c1e s2c1e s2c2e | |
G2 | s1c1e s2c1e s2c2e | |
CBS-Q | s1c1e s2c1e s2c2e |
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-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | s1c1ov s2c1ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | ||||
ROHF | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | |||||||
density functional | LSDA | s1c1ov s2c1o s2c2o | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | ||||||
BLYP | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c2ov | ||||||||
B1B95 | s1c1ov s2c1o s2c2o | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | ||||||||
B3LYP | s1c1ov s2c1o s2c2o | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | ||||||
B3LYPultrafine | s1c1ov s2c1o s2c2ov | s1c1ov s2c2ov | |||||||||||||||
B3PW91 | s1c1ov s2c1o s2c2o | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | |||||||
mPW1PW91 | s1c1ov s2c1o s2c2o | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | |||||||
M06-2X | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | ||||||||||||||
PBEPBE | s2c2o | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1o s2c2ov | |||||||
PBE1PBE | s1c1ov s2c1o s2c2ov | ||||||||||||||||
HSEh1PBE | s1c1ov s2c1o s2c2ov | s1c1o s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | |||||||||||||
TPSSh | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | |||||||||||||
wB97X-D | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1o s2c1o s2c2o | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | |||||||||
B97D3 | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | ||||||||
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-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1ov s2c1ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | |||||
MP2=FULL | s1c1ov s2c1ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | |||||||
ROMP2 | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | |||||||||
MP3 | s1c1ov s2c1ov s2c2ov | s1c1o s2c1o s2c2o | |||||||||||||||
MP3=FULL | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | |||||||||||||||
MP4 | s1c1ov s2c1o s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1o s2c2ov | ||||||||||||||
B2PLYP | s1c1o s2c1o s2c2o | s1c1ov s2c1ov s2c2ov | |||||||||||||||
B2PLYP=FULLultrafine | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | |||||||||||||
Configuration interaction | CID | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | |||||||||||
CISD | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | ||||||||||||
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-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | |||||||
QCISD(T) | s1c1ov s2c2ov | ||||||||||||||||
Coupled Cluster | CCD | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1o s2c2ov | |||||||
CCSD | s1c1ov s2c2ov | ||||||||||||||||
CCSD(T) | s1c1ov s2c2ov | ||||||||||||||||
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-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 | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | ||||
ROHF | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | ||||||
density functional | B3LYP | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1o s2c2ov | s1c1ov s2c1ov s2c2ov | ||||
PBEPBE | s1c1ov s2c1ov s2c2ov | |||||||||
Moller Plesset perturbation | MP2 | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | s1c1ov s2c1ov s2c2ov | ||||
ROMP2 | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov | s1c1ov s2c2ov |
aug-cc-pVTZ | ||
---|---|---|
Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | s2c2e |
Coupled Cluster | CCSD// MP2FC/6-31G* | s2c2e |
CCSD(T)// MP2FC/6-31G* | s2c2e |