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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH2NH+ | 2053294 | Methanimine cation | ![]() |
|
b | CHNH2+ | 35430172 | Aminocarbene cation | ![]() |
semi-empirical | PM6 | 950.7 b |
---|---|---|
composite | G1 | NC |
G2MP2 | 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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC | NC | NC | 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 | NC | NC | NC | NC | |||
density functional | BLYP | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||
B1B95 | NC | NC | NC | NC | NC | NC | 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 | NC | NC | NC | NC | |
B3LYPultrafine | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
B3PW91 | NC | NC | NC | NC | NC | NC | 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 | NC | NC | NC | NC | NC | NC | |||
M06-2X | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
PBEPBE | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
PBEPBEultrafine | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
PBE1PBE | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
HSEh1PBE | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
TPSSh | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
wB97X-D | NC | NC | NC | NC | 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 | 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 | aug-cc-pVQZ | daug-cc-pVDZ | 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 | NC |
MP2=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
ROMP2 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
MP3 | NC | NC | NC | NC | NC | NC | NC | NC | |||||||||||||
MP3=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
MP4 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||
MP4=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||||
B2PLYP | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
B2PLYP=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
Configuration interaction | CID | NC | NC | NC | NC | NC | NC | NC | |||||||||||||
CISD | 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 | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
QCISD(T) | NC | NC | NC | NC | NC | NC | NC | NC | |||||||||||||
QCISD(T)=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||||||
QCISD(TQ) | NC | NC | NC | NC | NC | NC | |||||||||||||||
QCISD(TQ)=FULL | NC | NC | NC | NC | NC | ||||||||||||||||
Coupled Cluster | CCD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
CCSD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||
CCSD=FULL | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||||||
CCSD(T) | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
CCSD(T)=FULL | 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 | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -43307.8 a | -43403.5 a | -43315.9 a | -43418.2 a | NC | NC | NC | ||
ROHF | NC | |||||||||
density functional | BLYP | NC | ||||||||
B1B95 | NC | |||||||||
B3LYP | -44393.4 a | -44452.1 a | -44400.9 a | -44467.2 a | NC | NC | NC | |||
B3LYPultrafine | NC | |||||||||
B3PW91 | NC | |||||||||
mPW1PW91 | NC | |||||||||
M06-2X | NC | |||||||||
PBEPBE | NC | |||||||||
PBEPBEultrafine | NC | |||||||||
PBE1PBE | NC | |||||||||
HSEh1PBE | NC | |||||||||
TPSSh | NC | |||||||||
wB97X-D | -44396.2 a | -44457.0 a | -44403.3 a | -44471.7 a | NC | NC | NC | |||
B97D3 | NC | |||||||||
Moller Plesset perturbation | MP2 | -43666.4 a | -43994.0 a | -43720.4 a | -44053.2 a | NC | NC | NC | ||
MP2=FULL | NC | |||||||||
ROMP2 | NC | |||||||||
MP3 | NC | |||||||||
MP3=FULL | NC | |||||||||
MP4=FULL | NC | |||||||||
B2PLYP | NC | |||||||||
B2PLYP=FULL | NC | |||||||||
Configuration interaction | CID | NC | ||||||||
CISD | NC | |||||||||
Quadratic configuration interaction | QCISD | NC | ||||||||
QCISD(T) | NC | |||||||||
QCISD(T)=FULL | NC | |||||||||
Coupled Cluster | CCD | NC | ||||||||
CCSD | NC | |||||||||
CCSD=FULL | NC | |||||||||
CCSD(T) | NC | |||||||||
CCSD(T)=FULL | NC |