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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 | C3H7N | 503297 | Azetidine | ![]() |
|
b | C3H7N | 765300 | Cyclopropylamine | 0.0 | ![]() |
semi-empirical | AM1 | 0.0 b |
---|---|---|
PM3 | 0.0 b |
|
MNDOd | 0.0 b |
|
composite | G1 | 0.0 b |
G2MP2 | 0.0 b |
|
G2 | 0.0 b |
|
G3 | 0.0 b |
|
G3B3 | 0.0 b |
|
G3MP2 | 0.0 b |
|
G4 | 0.0 b |
|
CBS-Q | 0.0 b |
|
molecular mechanics | MM3 | 0.0 b |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
density functional | LSDA | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
BLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||
B1B95 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
B3LYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
B3LYPultrafine | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||
B3PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
mPW1PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
M06-2X | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||||||
PBEPBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
PBEPBEultrafine | 0.0 b |
||||||||||||||||||
PBE1PBE | 0.0 b |
||||||||||||||||||
HSEh1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||
TPSSh | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||
wB97X-D | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||
B97D3 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
MP2=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||
MP3 | 0.0 b |
||||||||||||||||||
MP3=FULL | 0.0 b |
0.0 b |
|||||||||||||||||
B2PLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||
Configuration interaction | CID | 0.0 b |
|||||||||||||||||
CISD | 0.0 b |
||||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||
Coupled Cluster | CCD | 0.0 b |
|||||||||||||||||
CCSD | 0.0 b |
0.0 b |
0.0 b |
||||||||||||||||
CCSD=FULL | 0.0 b |
0.0 b |
0.0 b |
||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
B3LYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
PBEPBE | 0.0 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
MP2FC// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|
MP2FC// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
MP4// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
MP4// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
|||
MP4// MP2/6-31G* | 0.0 b |
0.0 b |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b |
||||
CCSD(T)// HF/6-31G* | 0.0 b |
|||||
CCSD// B3LYP/6-31G* | 0.0 b |
0.0 b |
||||
CCSD(T)// B3LYP/6-31G* | 0.0 b |
0.0 b |
||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b |
0.0 b |
||||
CCSD// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
|||
CCSD(T)// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |