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 | C4H9N | 123751 | Pyrrolidine | 0.0 | |
b | C4H9N | 2516349 | Cyclobutylamine | 44.6 |
semi-empirical | AM1 | 0.0 a 54.2 b |
---|---|---|
PM3 | 0.0 a 53.8 b |
|
MNDOd | 0.0 a -467.8 b |
|
composite | G1 | 0.0 a |
G2MP2 | 0.0 a | |
G2 | 0.0 a | |
G3 | 0.0 a 47.4 b |
|
G3B3 | 0.0 a 47.0 b |
|
G3MP2 | 0.0 a 46.5 b |
|
G4 | 0.0 a 46.3 b |
|
CBS-Q | 0.0 a 50.6 b |
|
molecular mechanics | MM3 | 33.3 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 a 93.7 b |
0.0 a 71.1 b |
0.0 a 71.1 b |
0.0 a 59.9 b |
0.0 a 63.1 b |
0.0 a 56.8 b |
0.0 a 54.8 b |
0.0 a 61.5 b |
0.0 a 55.7 b |
0.0 a 58.6 b |
0.0 a 56.2 b |
0.0 a 55.6 b |
0.0 a 57.9 b |
0.0 a 56.4 b |
0.0 a 55.3 b |
0.0 a 55.9 b |
0.0 a 56.4 b |
0.0 a 55.9 b |
density functional | LSDA | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
BLYP | 0.0 a 84.5 b |
0.0 a 69.4 b |
0.0 a 69.4 b |
0.0 a 59.1 b |
0.0 a 60.5 b |
0.0 a 55.0 b |
0.0 a 49.6 b |
0.0 a 56.3 b |
0.0 a 50.5 b |
0.0 a 55.8 b |
0.0 a 54.7 b |
0.0 a | 0.0 a 47.9 b |
0.0 a | |||||
B1B95 | 0.0 a 82.9 b |
0.0 a 64.9 b |
0.0 a 64.9 b |
0.0 a 53.9 b |
0.0 a 57.5 b |
0.0 a 51.2 b |
0.0 a 47.5 b |
0.0 a 54.7 b |
0.0 a 48.4 b |
0.0 a 52.8 b |
0.0 a 51.8 b |
0.0 a 50.1 b |
0.0 a 47.6 b |
0.0 a 50.1 b |
|||||
B3LYP | 0.0 a 87.2 b |
0.0 a 69.9 b |
0.0 a 69.8 b |
0.0 a 59.0 b |
0.0 a 62.0 b |
0.0 a 56.2 b |
0.0 a 51.6 b |
0.0 a 58.4 b |
0.0 a 52.4 b |
0.0 a 57.4 b |
0.0 a 51.7 b |
0.0 a 51.3 b |
0.0 a 56.4 b |
0.0 a 52.3 b |
0.0 a 50.6 b |
0.0 a 51.2 b |
0.0 a 52.3 b |
||
B3LYPultrafine | 0.0 a 62.0 b |
0.0 a 51.6 b |
0.0 a 52.4 b |
0.0 a 51.2 b |
|||||||||||||||
B3PW91 | 0.0 a 85.7 b |
0.0 a 67.9 b |
0.0 a 67.9 b |
0.0 a 57.5 b |
0.0 a 60.5 b |
0.0 a 54.5 b |
0.0 a 50.9 b |
0.0 a 57.8 b |
0.0 a 51.4 b |
0.0 a 55.9 b |
0.0 a 55.1 b |
0.0 a 52.1 b |
0.0 a 50.6 b |
0.0 a 52.1 b |
|||||
mPW1PW91 | 0.0 a 86.9 b |
0.0 a 68.1 b |
0.0 a 68.6 b |
0.0 a 57.7 b |
0.0 a 61.1 b |
0.0 a 54.9 b |
0.0 a 51.3 b |
0.0 a 58.5 b |
0.0 a 52.0 b |
0.0 a 56.4 b |
0.0 a 55.6 b |
0.0 a 48.4 b |
0.0 a 51.4 b |
0.0 a 48.4 b |
|||||
M06-2X | b |
0.0 a 59.8 b |
|||||||||||||||||
PBEPBE | 0.0 a 84.4 b |
0.0 a 68.3 b |
0.0 a 68.4 b |
0.0 a 58.1 b |
0.0 a 59.7 b |
0.0 a 53.6 b |
0.0 a 49.0 b |
0.0 a 56.3 b |
0.0 a 49.8 b |
0.0 a 54.7 b |
0.0 a 53.7 b |
0.0 a 50.1 b |
0.0 a 48.2 b |
0.0 a 50.1 b |
|||||
PBEPBEultrafine | 0.0 a 59.7 b |
||||||||||||||||||
PBE1PBE | 0.0 a 60.9 b |
||||||||||||||||||
HSEh1PBE | 0.0 a 68.3 b |
0.0 a 61.0 b |
0.0 a 51.1 b |
0.0 a 52.3 b |
|||||||||||||||
TPSSh | 0.0 a 62.5 b |
0.0 a 53.4 b |
0.0 a 58.4 b |
0.0 a 54.9 b |
|||||||||||||||
wB97X-D | 0.0 a 65.2 b |
0.0 a 57.8 b |
0.0 a 48.2 b |
0.0 a 48.8 b |
0.0 a 48.4 b |
0.0 a 48.2 b |
0.0 a 49.2 b |
0.0 a 48.1 b |
|||||||||||
B97D3 | b |
0.0 a 61.1 b |
0.0 a 50.9 b |
0.0 a 51.8 b |
0.0 a 50.9 b |
0.0 a 50.7 b |
0.0 a 51.5 b |
0.0 a 50.3 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 a 89.7 b |
0.0 a 64.6 b |
0.0 a 64.6 b |
0.0 a 52.9 b |
0.0 a 57.3 b |
0.0 a 53.1 b |
0.0 a 53.4 b |
0.0 a 47.3 b |
0.0 a 53.2 b |
0.0 a 47.3 b |
0.0 a 52.4 b |
0.0 a 50.3 b |
0.0 a | 0.0 a 50.3 b |
||||
MP2=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a 57.3 b |
0.0 a 53.1 b |
0.0 a 50.2 b |
0.0 a 53.2 b |
0.0 a 47.1 b |
0.0 a | 0.0 a | 0.0 a | ||||||||
MP3 | 0.0 a 56.5 b |
||||||||||||||||||
MP3=FULL | 0.0 a 56.5 b |
NC |
|||||||||||||||||
B2PLYP | 0.0 a 61.2 b |
NC |
|||||||||||||||||
Configuration interaction | CID | 0.0 a | 0.0 a | 0.0 a 59.8 b |
0.0 a | ||||||||||||||
CISD | 0.0 a | 0.0 a | 0.0 a 60.0 b |
0.0 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 64.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 53.7 b |
0.0 a 51.1 b |
0.0 a | 0.0 a 49.3 b |
0.0 a | |||||||||
Coupled Cluster | CCD | 0.0 a | 0.0 a | 0.0 a | 0.0 a 56.6 b |
0.0 a | 0.0 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 | 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 a 53.1 b |
0.0 a 60.2 b |
0.0 a 53.0 b |
0.0 a 59.9 b |
0.0 a 56.0 b |
0.0 a 55.8 b |
0.0 a 55.8 b |
||
density functional | B1B95 | 0.0 a 46.7 b |
0.0 a 52.3 b |
|||||||
B3LYP | 0.0 a 51.1 b |
0.0 a 56.5 b |
0.0 a 51.7 b |
0.0 a 56.6 b |
0.0 a 51.8 b |
0.0 a 51.8 b |
0.0 a 51.6 b |
|||
PBEPBE | 0.0 a 49.4 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 47.1 b |
0.0 a 52.0 b |
0.0 a 42.3 b |
0.0 a 49.5 b |
0.0 a 46.5 b |
0.0 a 46.2 b |
0.0 a 49.8 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 a 53.2 b |
0.0 a 56.6 b |
0.0 a 56.6 b |
||
MP2FC// B3LYP/6-31G* | 0.0 a 53.4 b |
|||||
MP2FC// MP2FC/6-31G* | 0.0 a | 0.0 a | 0.0 a 49.1 b |
|||
MP4// HF/6-31G* | 0.0 a 54.2 b |
|||||
MP4// MP2/6-31G* | 0.0 a | |||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 53.9 b |
||||
CCSD(T)// HF/6-31G* | 0.0 a 53.8 b |
|||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a | 0.0 a | ||||
CCSD// MP2FC/6-31G* | 0.0 a | |||||
CCSD(T)// MP2FC/6-31G* | 0.0 a |