![]() |
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 | CH3CH(NH2)CH3 | 75310 | 2-Propanamine | 0.0 | ![]() |
b | N(CH3)3 | 75503 | Trimethylamine | ![]() |
|
c | NH2CH2CH2CH3 | 107108 | 1-Propanamine | 14.5 | ![]() |
composite | G1 | 0.0 a 54.2 b |
---|---|---|
G2MP2 | 0.0 a 55.7 b |
|
G3B3 | 0.0 a 58.5 b 16.8 c |
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 13.6 b 5.2 c |
0.0 a 44.3 b 9.5 c |
0.0 a 44.3 b 9.5 c |
0.0 a 65.0 b 9.3 c |
0.0 a 42.3 b 9.5 c |
0.0 a 53.8 b 9.6 c |
0.0 a 57.9 b 10.5 c |
0.0 a 45.0 b 9.9 c |
0.0 a 55.1 b 9.8 c |
0.0 a 51.4 b 9.0 c |
0.0 a 55.6 b 9.9 c |
0.0 a 57.0 b 9.9 c |
0.0 a 52.4 b 9.2 c |
0.0 a 55.7 b 9.7 c |
0.0 a 61.4 b 10.1 c |
0.0 a 57.2 b 9.8 c |
0.0 a 55.7 b |
0.0 a 57.2 b 9.8 c |
density functional | BLYP | 0.0 a -0.7 b 2.4 c |
0.0 a 25.7 b 8.0 c |
0.0 a 25.7 b 8.0 c |
0.0 a 39.7 b 8.0 c |
0.0 a 28.2 b 7.4 c |
0.0 a 39.6 b 7.8 c |
0.0 a 48.9 b 9.8 c |
0.0 a 37.4 b 8.6 c |
0.0 a 8.8 c |
0.0 a 37.7 b 7.5 c |
0.0 a 40.3 b 7.9 c |
0.0 a 49.1 b 9.0 c |
0.0 a 55.1 b 10.0 c |
0.0 a 49.1 b |
||||
B1B95 | 0.0 a 7.0 b -0.5 c |
0.0 a 36.6 b 12.7 c |
0.0 a 36.6 b 12.7 c |
0.0 a 52.3 b 13.1 c |
0.0 a 36.6 b 9.2 c |
0.0 a 47.6 b 52.4 c |
0.0 a 54.7 b 13.3 c |
0.0 a 42.3 b 13.2 c |
0.0 a 52.6 b 13.2 c |
0.0 a 45.9 b 10.2 c |
0.0 a 47.4 b 9.9 c |
0.0 a 53.9 b 10.5 c |
0.0 a 59.7 b 10.8 c |
0.0 a 56.2 b 10.9 c |
0.0 a 53.9 b |
||||
B3LYP | 0.0 a 3.7 b 3.4 c |
0.0 a 32.2 b 9.1 c |
0.0 a 32.2 b 9.1 c |
0.0 a 47.7 b 9.0 c |
0.0 a 32.9 b 8.4 c |
0.0 a 44.3 b 8.7 c |
0.0 a 52.5 b 10.5 c |
0.0 a 40.6 b 9.6 c |
0.0 a 50.6 b 9.7 c |
0.0 a 42.4 b 8.4 c |
0.0 a 53.3 b 10.4 c |
0.0 a 54.1 b 10.1 c |
0.0 a 44.5 b 8.5 c |
0.0 a 52.2 b 9.9 c |
0.0 a 57.9 b 10.7 c |
0.0 a 55.0 b 10.3 c |
0.0 a 52.2 b |
||
B3LYPultrafine | 0.0 a 32.8 b 8.4 c |
NC NC |
0.0 a 55.0 b 10.3 c |
||||||||||||||||
B3PW91 | 0.0 a 8.0 b 3.1 c |
0.0 a 38.7 b 9.0 c |
0.0 a 38.7 b 9.0 c |
0.0 a 52.8 b 8.7 c |
0.0 a 37.2 b 8.3 c |
0.0 a 48.8 b 8.6 c |
0.0 a 55.7 b 10.2 c |
0.0 a 43.8 b 9.4 c |
0.0 a 54.1 b 9.5 c |
0.0 a 47.1 b 8.3 c |
0.0 a 48.4 b 8.3 c |
0.0 a 55.4 b 9.5 c |
0.0 a 59.7 b 10.0 c |
0.0 a 57.6 b 9.8 c |
0.0 a 55.4 b |
||||
mPW1PW91 | 0.0 a 9.0 b 3.6 c |
0.0 a 40.1 b 5.7 c |
0.0 a 40.0 b 9.6 c |
0.0 a 54.6 b 9.2 c |
0.0 a 38.2 b 4.9 c |
0.0 a 49.9 b 5.2 c |
0.0 a 56.7 b 7.0 c |
0.0 a 44.2 b 6.1 c |
0.0 a 54.8 b 10.1 c |
0.0 a 48.2 b 8.7 c |
0.0 a 49.2 b 4.8 c |
0.0 a 56.0 b 6.2 c |
0.0 a 60.5 b 10.5 c |
0.0 a 56.0 b |
|||||
M06-2X | 0.0 a 28.8 b 7.8 c |
0.0 a 33.1 b 11.4 c |
0.0 a 41.5 b 10.6 c |
0.0 a 49.6 b 11.5 c |
0.0 a 51.9 b 11.7 c |
||||||||||||||
PBEPBE | 0.0 a 4.0 b 2.7 c |
0.0 a 31.7 b 9.4 c |
0.0 a 31.7 b 9.4 c |
0.0 a 45.6 b 9.0 c |
0.0 a 32.9 b 8.4 c |
0.0 a 44.6 b 8.7 c |
0.0 a 53.1 b 10.9 c |
0.0 a 40.7 b 9.7 c |
0.0 a 51.1 b 10.0 c |
0.0 a 43.1 b 8.4 c |
0.0 a 52.7 b 10.1 c |
0.0 a 57.7 b 10.8 c |
0.0 a 55.9 b 10.7 c |
0.0 a 52.7 b |
|||||
PBEPBEultrafine | 0.0 a 33.0 b 8.4 c |
||||||||||||||||||
PBE1PBE | 0.0 a 38.2 b 9.3 c |
||||||||||||||||||
HSEh1PBE | 0.0 a 39.4 b 10.3 c |
0.0 a 37.8 b 9.5 c |
0.0 a 56.7 b 11.5 c |
0.0 a 55.9 b 10.7 c |
|||||||||||||||
TPSSh | 0.0 a 26.6 b 8.1 c |
0.0 a 44.2 b 10.1 c |
0.0 a 35.4 b 7.9 c |
0.0 a 43.8 b 9.4 c |
|||||||||||||||
wB97X-D | 0.0 a 41.9 b 10.0 c |
0.0 a 39.4 b 9.9 c |
0.0 a 57.7 b 11.8 c |
0.0 a 55.0 b 11.2 c |
0.0 a 58.3 b 11.3 c |
0.0 a 57.7 b 11.8 c |
0.0 a 56.2 b 11.1 c |
0.0 a 58.8 b 11.5 c |
|||||||||||
B97D3 | 0.0 a 31.8 b 9.2 c |
0.0 a 31.7 b 8.9 c |
0.0 a 50.7 b 11.2 c |
0.0 a 49.1 b 10.3 c |
0.0 a 51.6 b 11.1 c |
0.0 a 52.7 b 10.5 c |
0.0 a 50.3 b 10.3 c |
0.0 a 53.2 b 10.8 c |
|||||||||||
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 8.6 b 5.0 c |
0.0 a 44.5 b 13.1 c |
0.0 a 44.5 b 13.1 c |
0.0 a 63.3 b 13.2 c |
0.0 a 45.5 b 14.6 c |
0.0 a 54.5 b 14.1 c |
0.0 a 51.5 b 16.0 c |
0.0 a 61.0 b 15.0 c |
0.0 a 53.8 b 14.9 c |
0.0 a 59.3 b 16.5 c |
0.0 a 54.7 b 13.5 c |
0.0 a 60.0 b 15.2 c |
NC NC |
0.0 a 62.6 b 16.1 c |
0.0 a 60.0 b |
|||
MP2=FULL | 0.0 a 44.4 b 13.2 c |
0.0 a 45.1 b 14.9 c |
0.0 a 54.2 b 14.4 c |
0.0 a 59.8 b 17.3 c |
0.0 a 51.8 b 16.2 c |
0.0 a 61.4 b 15.2 c |
0.0 a 54.7 b 16.4 c |
0.0 a 54.3 b 13.7 c |
0.0 a 60.5 b 16.0 c |
0.0 a 64.1 b 17.1 c |
|||||||||
MP3 | 0.0 a 48.7 b 12.9 c |
0.0 a 41.2 b -14.8 c |
|||||||||||||||||
MP3=FULL | 0.0 a 48.3 b 13.2 c |
NC NC |
|||||||||||||||||
B2PLYP | 0.0 a 37.5 b 10.8 c |
0.0 a 46.8 b 10.7 c |
0.0 a 55.0 b 12.0 c |
0.0 a 57.8 b 12.5 c |
|||||||||||||||
Configuration interaction | CID | 0.0 a 45.8 b 12.3 c |
|||||||||||||||||
CISD | 0.0 a 45.2 b 12.3 c |
||||||||||||||||||
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 41.3 b 12.0 c |
0.0 a 45.9 b 12.8 c |
NC NC |
NC NC |
0.0 a 51.0 b 13.9 c |
NC NC |
0.0 a 53.1 b 12.7 c |
0.0 a 58.5 b 12.9 c |
||||||||||
Coupled Cluster | CCD | 0.0 a 47.5 b 12.7 c |
|||||||||||||||||
CCSD | 0.0 a 46.4 b 12.8 c |
0.0 a 53.5 b 12.7 c |
0.0 a 58.9 b 12.9 c |
||||||||||||||||
CCSD=FULL | 0.0 a 45.9 b 13.1 c |
0.0 a 54.4 b 14.3 c |
|||||||||||||||||
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 64.4 b 11.5 c |
0.0 a 42.4 b 11.9 c |
0.0 a 67.7 b 10.9 c |
0.0 a 46.9 b 10.9 c |
0.0 a 68.6 b 10.4 c |
0.0 a 68.8 b 10.4 c |
0.0 a 57.1 b 9.7 c |
||
density functional | B1B95 | 0.0 a 55.0 b 10.6 c |
0.0 a 39.3 b |
|||||||
B3LYP | 0.0 a 50.3 b 10.4 c |
0.0 a 36.6 b 10.4 c |
0.0 a 53.0 b 10.7 c |
0.0 a 40.4 b 10.5 c |
0.0 a 54.5 b 10.0 c |
0.0 a 54.5 b 9.9 c |
0.0 a 54.1 b 10.1 c |
|||
PBEPBE | 0.0 a 54.6 b 10.5 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 64.6 b 15.8 c |
0.0 a 49.5 b 17.0 c |
0.0 a 67.5 b 17.0 c |
0.0 a 53.0 b 18.0 c |
0.0 a 67.4 b 15.3 c |
0.0 a 67.5 b 15.4 c |
0.0 a 61.2 b 15.7 c |
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 60.3 b |
0.0 a 56.0 b |
0.0 a 61.3 b |
0.0 a 61.6 b |
0.0 a 61.3 b |
MP2FC// B3LYP/6-31G* | 0.0 a 59.8 b |
0.0 a 55.8 b |
0.0 a 60.7 b |
0.0 a 66.1 b |
0.0 a 60.7 b |
|
MP4// HF/6-31G* | 0.0 a 57.5 b 2164.7 c |
0.0 a 53.9 b |
0.0 a 58.9 b 2184.0 c |
0.0 a 58.9 b |
||
MP4// B3LYP/6-31G* | 0.0 a 52.2 b |
0.0 a 58.5 b |
0.0 a 58.5 b |
|||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 54.0 b |
||||
CCSD(T)// HF/6-31G* | 0.0 a 53.0 b |
|||||
CCSD// B3LYP/6-31G* | 0.0 a 58.0 b |
0.0 a 53.7 b |
||||
CCSD(T)// B3LYP/6-31G* | 0.0 a 57.6 b |
0.0 a 52.7 b |
||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 59.0 b |
0.0 a 59.0 b |