Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C6H13N | 108918 | cyclohexanamine | ||
b | C6H13N | 109057 | 2-Methylpiperidine |
semi-empirical | PM3 | 373.6 a 374.8 b |
---|---|---|
composite | G1 | NC |
G2MP2 | NC | |
G2 | NC | |
G3 | NC NC |
|
G3B3 | NC NC |
|
CBS-Q | NC NC |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC |
NC | NC | NC | NC | NC | NC NC |
||
ROHF | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
density functional | BLYP | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||
B1B95 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||
B3LYP | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC |
NC | NC | NC | NC | NC | |||
B3LYPultrafine | NC | ||||||||||||||||||
B3PW91 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
mPW1PW91 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
M06-2X | NC NC |
||||||||||||||||||
PBEPBE | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||
TPSSh | NC NC |
||||||||||||||||||
wB97X-D | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||||||
B97D3 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | NC NC |
NC NC |
NC | NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
|||||||
MP2=FULL | NC | NC | NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | NC NC |
NC NC |
|||||||
MP3 | NC NC |
||||||||||||||||||
Configuration interaction | CID | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||||||||
CISD | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC | NC | ||||||||||||||||
Coupled Cluster | CCD | NC | NC | NC | |||||||||||||||
CCSD | NC | ||||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC | NC | NC | NC | NC | NC | NC NC |
||
density functional | B3LYP | NC | NC | NC NC |
||||||
PBEPBE | NC NC |
|||||||||
Moller Plesset perturbation | MP2 | NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |