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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 | CH3CN+ | 75058 | Acetonitrile cation | ![]() |
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b | HCNCH2+ | 157164 | 2H-Azirine cation | ![]() |
semi-empirical | PM3 | 1254.5 a |
---|---|---|
PM6 | 1430.2 a 1095.1 b |
|
composite | G1 | NC NC |
G2MP2 | NC NC |
|
G2 | NC NC |
|
G3 | NC NC |
|
G3B3 | NC NC |
|
G4 | 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) | TZVP | cc-pVDZ | cc-pVTZ | 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 |
ROHF | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
density functional | B3LYP | NC | |||||||||||||||
B3PW91 | NC | ||||||||||||||||
mPW1PW91 | NC | NC | NC | NC | NC | ||||||||||||
M06-2X | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
PBE1PBE | NC | ||||||||||||||||
HSEh1PBE | NC | NC | NC | ||||||||||||||
wB97X-D | 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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
MP2=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
MP3 | NC | NC | |||||||||||||||
MP3=FULL | NC | NC | |||||||||||||||
MP4 | NC | NC | NC | ||||||||||||||
Configuration interaction | CID | NC | NC | NC | NC | NC | |||||||||||
CISD | NC | NC | NC | NC | NC | ||||||||||||
Coupled Cluster | CCD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
CCSD | NC | NC | NC | ||||||||||||||
CCSD(T) | NC | NC | NC | NC | |||||||||||||
CCSD(T)=FULL | 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) | 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 | -57446.4 a | -57638.6 a | -57465.8 a | -57662.5 a | NC | NC | NC | ||
Moller Plesset perturbation | MP2 | -58517.5 a | -58608.6 a | NC |