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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 | CH3CH(NH2)CH3 | 75310 | 2-Propanamine | 0.0 | ![]() |
b | NH2CH2CH2CH3 | 107108 | 1-Propanamine | 13.6 | ![]() |
c | N(CH3)3 | 75503 | Trimethylamine | 60.1 | ![]() |
semi-empirical | AM1 | 0.0 a 66.0 c |
---|---|---|
PM3 | 0.0 a 26.9 c |
|
MNDOd | 0.0 a 56.8 c |
|
composite | G1 | 0.0 a 17.1 b 54.0 c |
G2MP2 | 0.0 a 16.0 b 55.4 c |
|
G2 | 0.0 a 16.0 b 55.5 c |
|
G3 | 0.0 a 16.4 b 58.1 c |
|
G3B3 | 0.0 a 17.0 b 58.2 c |
|
G3MP2 | 0.0 a 59.3 c |
|
G4 | 0.0 a 17.2 b 57.1 c |
|
CBS-Q | 0.0 a 354.9 b 57.2 c |
|
molecular mechanics | MM3 | 0.0 a 61.7 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 | Sadlej_pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 5.2 b 13.3 c |
0.0 a 9.8 b 44.1 c |
0.0 a 9.8 b 44.1 c |
0.0 a 9.8 b 64.9 c |
0.0 a 9.8 b 42.1 c |
0.0 a 9.9 b 53.6 c |
0.0 a 10.8 b 57.7 c |
0.0 a 10.2 b 44.7 c |
0.0 a 10.0 b 54.9 c |
0.0 a 9.3 b 51.2 c |
0.0 a 10.2 b 55.3 c |
0.0 a 10.2 b 56.7 c |
0.0 a 9.4 b 52.3 c |
0.0 a 9.9 b 55.5 c |
0.0 a 10.4 b 61.1 c |
0.0 a 10.1 b 57.0 c |
0.0 a 55.5 c |
NC |
0.0 a 10.0 b 56.9 c |
density functional | LSDA | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
BLYP | 0.0 a 2.1 b -1.1 c |
0.0 a 8.1 b 25.2 c |
0.0 a 8.1 b 25.2 c |
0.0 a 8.2 b 39.2 c |
0.0 a 7.5 b 27.8 c |
0.0 a 7.9 b 39.2 c |
0.0 a 10.1 b 48.4 c |
0.0 a 8.8 b 37.0 c |
0.0 a 9.0 b |
0.0 a 7.5 b 37.2 c |
NC |
NC |
0.0 a 7.9 b 39.9 c |
0.0 a 9.2 b 48.7 c |
0.0 a 10.2 b 54.7 c |
NC |
0.0 a 48.7 c |
|||
B1B95 | 0.0 a -0.8 b 6.5 c |
0.0 a 12.8 b 36.1 c |
0.0 a 12.8 b 36.1 c |
0.0 a 13.3 b 51.8 c |
0.0 a 9.3 b 36.2 c |
0.0 a 52.4 b 47.2 c |
0.0 a 13.5 b 54.2 c |
0.0 a 13.3 b 41.8 c |
0.0 a 13.3 b 52.2 c |
0.0 a 10.2 b 45.5 c |
NC |
NC |
0.0 a 9.9 b 47.1 c |
0.0 a 10.6 b 53.5 c |
0.0 a 11.0 b 59.3 c |
0.0 a 11.1 b 55.8 c |
0.0 a 53.5 c |
|||
B3LYP | 0.0 a 3.2 b 3.2 c |
0.0 a 9.2 b 31.7 c |
0.0 a 9.2 b 31.7 c |
0.0 a 9.1 b 47.3 c |
0.0 a 8.6 b 32.5 c |
0.0 a 8.8 b 43.9 c |
0.0 a 10.8 b 52.1 c |
0.0 a 9.8 b 40.2 c |
0.0 a 9.9 b 50.2 c |
0.0 a 8.5 b 42.0 c |
0.0 a 10.6 b 52.8 c |
0.0 a 10.4 b 53.7 c |
0.0 a 8.6 b 44.2 c |
0.0 a 10.1 b 51.8 c |
0.0 a 10.9 b 57.5 c |
0.0 a 10.5 b 54.6 c |
0.0 a 51.8 c |
NC |
||
B3LYPultrafine | NC |
0.0 a 8.6 b 32.5 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC NC |
NC |
0.0 a 10.6 b 54.6 c |
|||||||||
B3PW91 | 0.0 a 2.8 b 7.6 c |
0.0 a 9.2 b 38.3 c |
0.0 a 9.2 b 38.3 c |
0.0 a 8.8 b 52.4 c |
0.0 a 8.5 b 36.8 c |
0.0 a 8.7 b 48.4 c |
0.0 a 10.4 b 55.2 c |
0.0 a 9.6 b 43.4 c |
0.0 a 9.7 b 53.8 c |
0.0 a 8.4 b 46.7 c |
NC |
NC |
0.0 a 8.4 b 48.1 c |
0.0 a 9.7 b 55.0 c |
0.0 a 10.3 b 59.4 c |
0.0 a 10.1 b 57.2 c |
0.0 a 55.0 c |
|||
mPW1PW91 | 0.0 a 3.4 b 8.6 c |
0.0 a 5.9 b 39.7 c |
0.0 a 9.9 b 39.6 c |
0.0 a 9.4 b 54.2 c |
0.0 a 5.1 b 37.8 c |
0.0 a 5.3 b 49.5 c |
0.0 a 7.2 b 56.2 c |
0.0 a 6.3 b 43.9 c |
0.0 a 10.3 b 54.4 c |
0.0 a 8.8 b 47.8 c |
NC |
NC |
0.0 a 4.9 b 48.9 c |
0.0 a 6.3 b 55.6 c |
0.0 a 10.8 b 60.1 c |
NC |
0.0 a 55.6 c |
|||
M06-2X | NC |
NC |
0.0 a 8.6 b 29.2 c |
NC |
0.0 a 11.7 b 33.0 c |
NC |
NC |
NC |
NC |
0.0 a 10.8 b 41.4 c |
NC |
NC |
0.0 a 11.9 b 49.6 c |
NC |
0.0 a 12.2 b 51.9 c |
|||||
PBEPBE | 0.0 a 2.4 b 3.5 c |
0.0 a 9.6 b 31.2 c |
0.0 a 9.6 b 31.2 c |
0.0 a 9.1 b 45.1 c |
0.0 a 8.5 b 32.4 c |
0.0 a 8.8 b 44.2 c |
0.0 a 11.1 b 52.5 c |
0.0 a 9.9 b 40.2 c |
0.0 a 10.1 b 50.6 c |
0.0 a 8.4 b 42.6 c |
b |
NC |
NC |
0.0 a 10.2 b 52.3 c |
0.0 a 11.0 b 57.3 c |
0.0 a 10.9 b 55.4 c |
0.0 a 52.3 c |
NC |
||
PBEPBEultrafine | NC |
0.0 a 8.6 b 32.6 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||
PBE1PBE | NC |
NC |
NC |
NC |
0.0 a 9.5 b 37.8 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
HSEh1PBE | NC |
0.0 a 10.5 b 38.9 c |
NC |
NC |
0.0 a 9.6 b 37.4 c |
NC |
0.0 a 11.8 b 56.2 c |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 10.9 b 55.4 c |
NC |
NC |
||||
TPSSh | NC |
NC |
NC |
NC |
0.0 a 8.2 b 26.3 c |
NC |
0.0 a 10.3 b 43.7 c |
NC |
NC |
0.0 a 7.9 b 35.0 c |
NC |
NC |
NC |
0.0 a 9.5 b 43.5 c |
NC |
NC |
||||
wB97X-D | NC |
NC |
0.0 a 10.3 b 41.4 c |
NC |
0.0 a 10.2 b 39.0 c |
NC |
0.0 a 12.1 b 57.2 c |
NC |
0.0 a 11.5 b 54.6 c |
NC |
NC |
0.0 a 11.6 b 57.9 c |
0.0 a 12.1 b 57.2 c |
0.0 a 11.4 b 55.8 c |
NC |
0.0 a 11.8 b 58.3 c |
||||
B97D3 | NC |
0.0 a 9.4 b 31.4 c |
NC |
NC |
0.0 a 9.0 b 31.2 c |
NC |
0.0 a 11.4 b 50.2 c |
NC |
0.0 a 10.5 b 48.7 c |
NC |
0.0 a 11.3 b 51.1 c |
0.0 a 10.8 b 52.3 c |
NC |
0.0 a 10.5 b 49.9 c |
NC |
0.0 a 11.1 b 52.8 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 | Sadlej_pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 4.9 b 8.1 c |
0.0 a 13.3 b 44.3 c |
0.0 a 13.3 b 44.3 c |
0.0 a 13.4 b 63.2 c |
0.0 a 14.9 b 45.2 c |
0.0 a 14.4 b 54.2 c |
b |
0.0 a 16.3 b 51.1 c |
0.0 a 15.2 b 60.7 c |
0.0 a 15.1 b 53.4 c |
NC |
0.0 a 16.8 b 58.9 c |
0.0 a 13.7 b 54.4 c |
0.0 a 15.5 b 59.6 c |
b c |
0.0 a 16.4 b 62.1 c |
0.0 a 59.6 c |
NC |
|
MP2=FULL | NC |
0.0 a 13.4 b 44.3 c |
NC |
NC |
0.0 a 15.2 b 44.8 c |
0.0 a 14.6 b 53.9 c |
0.0 a 17.6 b 59.4 c |
0.0 a 16.5 b 51.4 c |
0.0 a 15.3 b 61.0 c |
0.0 a 16.6 b 54.3 c |
NC |
NC |
0.0 a 13.8 b 54.0 c |
0.0 a 16.2 b 60.1 c |
NC |
0.0 a 17.4 b 63.7 c |
NC |
|||
MP3 | 0.0 a 13.1 b 48.4 c |
0.0 a -14.3 b |
NC |
NC |
||||||||||||||||
MP3=FULL | NC |
NC |
NC |
0.0 a 13.4 b 48.0 c |
NC |
NC NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
MP4 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||||
MP4=FULL | NC |
NC |
NC |
NC |
NC |
|||||||||||||||
B2PLYP | NC |
NC |
NC |
NC |
0.0 a 11.0 b 37.2 c |
NC |
NC |
NC |
NC |
0.0 a 10.9 b 46.4 c |
NC |
NC |
NC |
0.0 a 12.2 b 54.6 c |
NC |
0.0 a 12.8 b 57.4 c |
||||
B2PLYP=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
Configuration interaction | CID | NC |
NC |
NC |
0.0 a 12.6 b 45.5 c |
NC |
||||||||||||||
CISD | NC |
NC |
NC |
0.0 a 12.6 b 44.9 c |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 12.3 b 41.0 c |
NC |
0.0 a 13.0 b 45.6 c |
NC NC |
NC NC |
0.0 a 14.2 b 50.7 c |
NC NC |
0.0 a 12.9 b 52.7 c |
NC |
NC |
0.0 a 13.1 b 58.2 c |
NC |
|||||||
QCISD(T) | NC |
NC |
NC |
NC |
||||||||||||||||
QCISD(T)=FULL | NC |
NC |
NC |
NC |
||||||||||||||||
Coupled Cluster | CCD | NC |
NC |
NC |
0.0 a 13.0 b 47.2 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
CCSD | 0.0 a 13.1 b 46.1 c |
0.0 a 12.9 b 53.1 c |
NC |
0.0 a 13.1 b 58.5 c |
NC |
|||||||||||||||
CCSD=FULL | 0.0 a 13.4 b 45.6 c |
0.0 a 14.5 b 54.0 c |
NC |
NC |
c |
NC |
||||||||||||||
CCSD(T) | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||
CCSD(T)=FULL | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_pVTZ | 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 12.1 b 64.2 c |
0.0 a 12.3 b 42.0 c |
0.0 a 11.3 b 67.6 c |
0.0 a 11.2 b 46.5 c |
0.0 a 10.8 b 68.4 c |
0.0 a 10.8 b 68.7 c |
0.0 a 10.0 b 56.8 c |
||
density functional | B1B95 | 0.0 a 10.9 b 54.4 c |
0.0 a 38.8 c |
|||||||
B3LYP | 0.0 a 10.7 b 49.8 c |
0.0 a 10.6 b 36.1 c |
0.0 a 10.9 b 52.6 c |
0.0 a 10.7 b 39.9 c |
0.0 a 10.2 b 54.2 c |
0.0 a 10.1 b 54.1 c |
0.0 a 10.3 b 53.7 c |
|||
PBEPBE | 0.0 a 10.7 b 54.2 c |
|||||||||
wB97X-D | -84346.6 b |
-84466.9 b |
-84380.5 b |
-84508.0 b |
NC |
NC |
||||
Moller Plesset perturbation | MP2 | 0.0 a 16.1 b 64.3 c |
0.0 a 17.3 b 49.0 c |
0.0 a 17.2 b 67.2 c |
0.0 a 18.3 b 52.6 c |
0.0 a 15.5 b 67.2 c |
0.0 a 15.6 b 67.3 c |
0.0 a 15.9 b 60.7 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 60.1 c |
0.0 a 55.8 c |
0.0 a 61.1 c |
0.0 a 61.4 c |
0.0 a 61.1 c |
MP2FC// B3LYP/6-31G* | 0.0 a 59.5 c |
0.0 a 55.5 c |
0.0 a 60.4 c |
0.0 a 65.8 c |
0.0 a 60.4 c |
|
MP2FC// MP2FC/6-31G* | 0.0 a 58.9 c |
0.0 a 54.9 c |
0.0 a 59.9 c |
0.0 a 64.9 c |
0.0 a 59.9 c |
|
MP4// HF/6-31G* | 0.0 a 57.3 c |
0.0 a 53.7 c |
0.0 a 58.7 c |
0.0 a 58.7 c |
||
MP4// B3LYP/6-31G* | 0.0 a 51.8 c |
0.0 a 58.2 c |
0.0 a 58.2 c |
|||
MP4// MP2/6-31G* | 0.0 a 57.1 c |
0.0 a 57.5 c |
0.0 a 57.5 c |
|||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 53.8 c |
||||
CCSD(T)// HF/6-31G* | 0.0 a 52.8 c |
|||||
CCSD// B3LYP/6-31G* | 0.0 a 57.7 c |
0.0 a 53.4 c |
||||
CCSD(T)// B3LYP/6-31G* | 0.0 a 57.3 c |
0.0 a 52.4 c |
||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 58.7 c |
0.0 a 58.7 c |
||||
CCSD// MP2FC/6-31G* | 0.0 a 57.2 c |
0.0 a 62.6 c |
||||
CCSD(T)// MP2FC/6-31G* | 0.0 a 56.6 c |
0.0 a 61.9 c |