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 | c1o |
---|---|---|
PM3 | c1o c2ov c3o | |
composite | G1 | c1e |
G2MP2 | c1e | |
G2 | c1e | |
G3 | c1e | |
G3B3 | c1e | |
G3MP2 | c1e | |
G4 | c1e | |
CBS-Q | c1e |
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 | c3ov | c3ov | c1ov | c1ov | c1ov | c1ov | c1ov c3ov | c3ov | c3ov | c3ov | c3ov | c1o c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c1o c2ov c3o |
density functional | LSDA | c3ov | c1ov | c1ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | ||||
BLYP | c3ov | c1ov | c1ov | c1ov | c1ov | c1ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||||
B1B95 | c3ov | c3ov | c1ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | ||||||
B3LYP | c3ov | c1ov | c1ov | c1ov | c1ov | c3ov | c3ov | c3ov | c3ov | c1o | c3ov | c1o c3ov | c3ov | c3ov | c3ov | c1o | c3ov | ||
B3LYPultrafine | c1ov | c1o | c1o | ||||||||||||||||
B3PW91 | c3ov | c1ov | c1ov | c1ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||||
mPW1PW91 | c3ov | c1ov | c3ov | c1ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||||
M06-2X | c1ov c2ov c3ov | c1o | c1ov | ||||||||||||||||
PBEPBE | c3ov | c3ov | c1ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c1ov c3ov | c3ov | c3ov | c3ov | c3ov | ||||
PBEPBEultrafine | c1ov c3ov | ||||||||||||||||||
PBE1PBE | c1o | ||||||||||||||||||
HSEh1PBE | c1ov | c1o | c1o | c1o | |||||||||||||||
TPSSh | c1ov | c1o | c1o | c1o | |||||||||||||||
wB97X-D | c1ov c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2ov c3o | |||||||||||
B97D3 | c1ov c2ov c3ov | c1ov c2ov c3o | c1o c2o c3o | c1o c2ov c3o | c1o c2ov c3o | c1o c2o c3o | c1o c2ov c3o | c1o c2ov c3o | 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 | c3ov | c1ov | c1ov | c1ov | c1ov c3ov | c1ov | c3o | c1o c3ov | c3ov | c3ov | c1o c3ov | c3ov | c3ov | c3ov | c3ov | |||
MP2=FULL | c1ov | c1ov | c1ov | c1ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | ||||||||
MP3 | c1ov | c1o | |||||||||||||||||
MP3=FULL | c1o | c1o | |||||||||||||||||
B2PLYP | c1ov | c1o | |||||||||||||||||
B2PLYP=FULLultrafine | c1ov | c1ov | c1ov | c1ov | |||||||||||||||
Configuration interaction | CID | c1ov | |||||||||||||||||
CISD | 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 | c1ov | c1ov | c1ov | c1ov | c1ov | c3ov | c3ov | |||||||||||
Coupled Cluster | CCD | c1ov | c1ov | c1ov | c1ov | c3ov | 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 | 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 | c3ov | c1ov | c3ov | c1ov | c1ov | c1o c2ov c3o | ||
density functional | B1B95 | c3ov | c3ov | |||||||
B3LYP | c3ov | c2ov | c1ov | c3ov | c3ov | c3ov | c1o c2ov c3o | |||
PBEPBE | c1o c2ov c3o | |||||||||
Moller Plesset perturbation | MP2 | c1ov | c3ov | c1ov | c3ov | c1ov | c1ov | c1o c2ov c3o |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | c1e | c1e | c1e | ||
MP2FC// B3LYP/6-31G* | c1e | |||||
MP2FC// MP2FC/6-31G* | c1e | c1e | c1e | |||
MP4// HF/6-31G* | c1e | |||||
Coupled Cluster | CCSD// HF/6-31G* | c1e | ||||
CCSD(T)// HF/6-31G* | c1e | |||||
CCSD// MP2FC/6-31G* | c1e | |||||
CCSD(T)// MP2FC/6-31G* | c1e |