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 |
composite | G1 | c1e c3e |
---|---|---|
G2MP2 | c1e c3e | |
G2 | c1e c3e | |
G3 | c1e c3e | |
G3B3 | c1e c2e c3e | |
G4 | c1e c2e c3e | |
CBS-Q | c1e 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov |
ROHF | c1ov | ||||||||||||
density functional | LSDA | c3ov | c1ov c2o c3ov | c3ov | c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c3ov |
BLYP | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
B1B95 | c1ov c2ov c3ov | c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1dnf c2o | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1dnf c2o c3ov | c1ov c2ov c3ov | |
B3LYP | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
B3LYPultrafine | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | ||||||
B3PW91 | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
mPW1PW91 | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
M06-2X | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
PBEPBE | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
PBEPBEultrafine | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | ||||||
PBE1PBE | c1ov c2ov c3ov | c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
HSEh1PBE | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
TPSSh | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
wB97X-D | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
B97D3 | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov 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 | ||
Moller Plesset perturbation | MP2 | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov |
MP2=FULL | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
ROMP2 | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1o | c1ov | c1o | ||
MP3 | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |||||||||
MP3=FULL | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | ||
MP4 | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | ||||||||
MP4=FULL | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | |||||||||
B2PLYP | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
B2PLYP=FULL | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
B2PLYP=FULLultrafine | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
Configuration interaction | CID | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | ||||||
CISD | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o 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 | ||
Quadratic configuration interaction | QCISD | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
QCISD(T) | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |||||||||
QCISD(T)=FULL | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | ||||||||||
QCISD(TQ) | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o | ||||||||||
QCISD(TQ)=FULL | c1ov c2o c3ov | c1ov c2ov c3ov | c1dnf c2o | ||||||||||
Coupled Cluster | CCD | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |
CCSD | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |||||||||
CCSD=FULL | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |||||||||
CCSD(T) | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov c3ov | |||||
CCSD(T)=FULL | c1ov c2o c3ov | c1ov c2o c3ov | c1ov c2ov 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 |
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 c3ov | c1ov c2ov | c1ov c2ov | c1o | ||||
density functional | B3LYP | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov | ||||
PBEPBE | c1ov | |||||||||
wB97X-D | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov | c1ov c2ov c3ov | ||||||
Moller Plesset perturbation | MP2 | c1ov c2ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov |
6-31G* | 6-311+G(3df,2p) | ||
---|---|---|---|
hartree fock | HF | s1c1t1 | s1c1t1 |
density functional | B3LYP | s1c1t1 | s1c1t1 |
PBEPBE | s1c1t1 | s1c1t1 | |
6-31G* | 6-311+G(3df,2p) | ||
Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t1 |
MP2=FULL | s1c1t1 | s1c1t1 | |
6-31G* | 6-311+G(3df,2p) |