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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 | ![]() |
|
b | CHNH2 | 35430172 | aminomethylene | ![]() |
semi-empirical | AM1 | 182.7 a |
---|---|---|
PM3 | 88.2 a | |
MNDOd | 82.4 a | |
composite | G1 | NC NC |
G2MP2 | NC NC |
|
G2 | NC NC |
|
G3 | NC NC |
|
G3B3 | NC NC |
|
G3MP2 | NC | |
G4 | NC NC |
|
CBS-Q | NC NC |
|
molecular mechanics | MM3 | 138.0 a |
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 | cc-pV(T+d)Z | 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 |
NC |
NC | NC |
NC |
density functional | LSDA | NC | NC | NC | NC | NC | ||||||||||||||||
BLYP | NC |
NC |
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 | NC |
NC |
|||
B3LYP | NC |
NC |
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 |
NC |
||||||||
B3PW91 | NC |
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 |
NC |
|||
M06-2X | NC |
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 |
NC |
|||
PBEPBEultrafine | NC |
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 |
NC |
||||
HSEh1PBE | NC |
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 |
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 | cc-pV(T+d)Z | 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 |
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 |
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 |
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 |
NC |
||||||||||||
B2PLYP | NC |
NC |
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 |
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 | cc-pV(T+d)Z | 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 |
NC |
||||
QCISD(T) | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||||||
QCISD(T)=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||
Coupled Cluster | CCD | NC |
NC |
NC |
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 |
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 |
NC |
NC |
||||||
CCSD(T)=FULL | 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 | cc-pV(T+d)Z | 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 | -43982.2 b |
-44083.1 b |
-43993.6 b |
-44099.3 b |
NC |
NC |
NC |
||
density functional | BLYP | NC |
||||||||
B1B95 | -45303.0 a | NC |
||||||||
B3LYP | -45174.2 b |
-45241.9 b |
-45189.4 b |
-45262.5 b |
NC |
NC |
NC |
|||
B3LYPultrafine | NC |
|||||||||
B3PW91 | NC |
|||||||||
mPW1PW91 | NC |
|||||||||
M06-2X | NC |
|||||||||
PBEPBE | NC |
|||||||||
PBEPBEultrafine | NC |
|||||||||
PBE1PBE | NC |
|||||||||
HSEh1PBE | NC |
|||||||||
TPSSh | NC |
|||||||||
wB97X-D | -45175.9 b |
-45247.0 b |
-45190.2 b |
-45266.1 b |
NC |
NC |
NC |
|||
B97D3 | NC |
|||||||||
Moller Plesset perturbation | MP2 | -44424.9 b |
-44776.0 b |
-44487.8 b |
-44841.0 b |
NC |
NC |
NC |
||
MP2=FULL | NC |
|||||||||
MP3 | NC |
|||||||||
MP3=FULL | NC |
|||||||||
MP4 | 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 |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC | |||||
MP2FC// B3LYP/6-31G* | NC | ||||||
MP2FC// MP2FC/6-31G* | NC | NC | NC | NC | |||
MP4// HF/6-31G* | NC | ||||||
MP4// B3LYP/6-31G* | NC | ||||||
MP4// MP2/6-31G* | NC | NC | |||||
Coupled Cluster | CCSD// HF/6-31G* | NC | NC | NC | NC | NC | NC |
CCSD(T)// HF/6-31G* | NC | ||||||
CCSD// B3LYP/6-31G* | NC | NC | NC | NC | NC | ||
CCSD(T)// B3LYP/6-31G* | NC | ||||||
CCSD(T)//B3LYP/6-31G(2df,p) | NC | NC | |||||
CCSD// MP2FC/6-31G* | NC | NC | NC | NC | NC | ||
CCSD(T)// MP2FC/6-31G* | NC | NC | NC | NC |