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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 | NH(C2H5)2 | 109897 | diethylamine | ![]() |
|
b | C(CH3)3NH2 | 75649 | 2-Propanamine, 2-methyl- | 0.0 | ![]() |
c | CH3C(NH2)HCH2CH3 | 13952846 | 2-Butanamine | 14.4 | ![]() |
d | C(NH2)H2C(CH3)HCH3 | 78819 | 1-Propanamine, 2-methyl- | 22.1 | ![]() |
e | C(NH2)H2CH2CH2CH3 | 109739 | 1-Butanamine | 25.7 | ![]() |
semi-empirical | AM1 | 0.0 b -11.7 c -16.3 d |
---|---|---|
PM3 | 0.0 b 12.9 c 14.2 d 7.9 e |
|
MNDOd | 0.0 b -18.4 c -14.0 d |
|
composite | G1 | NC |
G2MP2 | NC | |
G2 | NC NC |
|
G3 | NC NC NC NC |
|
G3B3 | NC NC NC NC |
|
G3MP2 | 0.0 b 19.1 c 26.2 d 34.5 e |
|
G4 | NC NC NC NC |
|
CBS-Q | NC NC NC NC |
|
Group additivity | gaw | -108.0 c |
molecular mechanics | MM3 | -106.1 c -100.8 d |
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 | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
23.3 a 0.0 b 10.0 c 16.7 d 16.4 e |
NC NC NC NC |
31.6 a 0.0 b 10.1 c 16.9 d 17.3 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
30.7 a 0.0 b 9.7 c 16.3 d 16.4 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 b 9.1 c 15.9 d 15.6 e |
29.2 a 0.0 b 8.6 c 15.4 d 15.1 e |
density functional | LSDA | 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 |
|||
BLYP | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
17.9 a 0.0 b 9.8 c 16.9 d 15.4 e |
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 |
NC NC NC |
NC | e |
|||
B1B95 | 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 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 | 0.0 b 9.8 c 17.1 d 20.0 e |
|||
B3LYP | 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 NC |
NC NC NC NC |
30.0 a 0.0 b 10.6 c 17.7 d 18.7 e |
NC NC NC NC |
NC NC |
31.2 a 0.0 b 9.6 c 16.7 d 17.9 e |
NC NC NC NC |
NC NC NC NC |
33.4 a 0.0 b 8.9 c 15.6 d 17.7 e |
31.0 a 0.0 b 8.7 c 15.8 d 17.0 e |
0.0 b 8.9 c 16.1 d 17.0 e |
||
B3LYPultrafine | NC | NC NC NC NC |
NC | NC | NC | NC | NC | NC | NC | NC NC NC NC |
|||||||||
B3PW91 | 9.6 a 0.0 b 11.8 c 16.4 d 11.7 e |
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 NC |
32.7 a 0.0 b 11.0 c 17.9 d 19.1 e |
NC NC NC NC |
NC | NC NC NC NC |
NC NC NC |
NC NC NC |
NC | 0.0 b 9.1 c 16.1 d 16.9 e |
|||
mPW1PW91 | 11.4 a 0.0 b 12.3 c 16.9 d 13.0 e |
NC NC NC NC |
37.4 a 0.0 b 18.0 c 22.7 d 27.3 e |
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 NC |
NC | NC NC NC NC |
33.0 a 0.0 b 9.8 c 16.8 d 18.4 e |
NC NC NC |
NC | 0.0 b 9.8 c 16.8 d 18.4 e |
|||
M06-2X | NC | NC | 44.2 a 0.0 b 21.5 c 25.4 d 37.0 e |
NC | 34.3 a 0.0 b 15.7 c 22.0 d 28.3 e |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
PBEPBE | 10.3 a 0.0 b 12.7 c 17.3 d 13.0 e |
NC NC NC NC |
32.7 a 0.0 b 17.5 c 23.2 d 27.1 e |
30.9 a 0.0 b 12.1 c 19.0 d 20.6 e |
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 NC NC |
NC NC NC NC |
35.8 a 0.0 b 9.4 c 16.2 d 19.3 e |
NC NC |
0.0 b 9.9 c 17.0 d 19.0 e |
|||
PBEPBEultrafine | NC | NC NC NC NC |
NC | NC | NC | NC | NC | NC | NC | NC | |||||||||
PBE1PBE | NC | NC | NC | NC | 27.1 a 0.0 b 11.7 c 18.5 d 19.9 e |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
HSEh1PBE | NC | 38.8 a 0.0 b 18.8 c 23.7 d 29.1 e |
NC | NC | 27.0 a 0.0 b 11.7 c 18.6 d 20.1 e |
NC | 36.8 a 0.0 b 11.6 c 18.8 d 22.0 e |
NC | NC | NC | NC | NC | 34.9 a 0.0 b 10.7 c 17.7 d 20.3 e |
NC | NC | ||||
TPSSh | NC | NC | NC | NC | 19.3 a 0.0 b 10.6 c 17.3 d 17.3 e |
NC | 28.1 a 0.0 b 10.2 c 17.1 d 18.8 e |
NC | NC | 24.0 a 0.0 b 10.5 c 16.9 d 17.2 e |
NC | NC | 26.5 a 0.0 b 9.4 c 16.3 d 17.4 e |
NC | NC | ||||
wB97X-D | NC | NC | 42.2 a 0.0 b 19.4 c 23.0 d 29.3 e |
NC | 31.5 a 0.0 b 13.4 c 19.4 d 22.7 e |
NC | 41.1 a 0.0 b 13.6 c 19.9 d 24.4 e |
NC | 40.4 a 0.0 b 14.3 c 20.2 d 25.0 e |
NC | 41.0 a 0.0 b 13.1 c 19.3 d 23.7 e |
72.5 a 0.0 b 13.6 c 19.9 d 24.4 e |
39.0 a 0.0 b 12.6 c 18.8 d 23.1 e |
NC | 40.3 a 0.0 b 12.5 c 18.7 d 23.1 e |
||||
B97D3 | 0.0 b 19.8 c 24.8 d 30.1 e |
0.0 b 13.6 c 19.9 d 22.2 e |
0.0 b 13.2 c 19.9 d 24.0 e |
0.0 b 14.3 c 20.8 d 24.5 e |
38.0 a 0.0 b 12.6 c 18.8 d 23.3 e |
0.0 b 12.8 c 19.3 d 23.0 e |
0.0 b 12.5 c 19.0 d 22.6 e |
0.0 b 11.9 c 18.3 d 22.4 e |
|||||||||||
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 | 15.4 a 0.0 b 14.6 c 18.7 d 16.5 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
43.0 a 0.0 b 20.0 c 27.1 d 33.7 e |
NC NC NC NC |
NC | 50.0 a 0.0 b 21.8 c 28.3 d 37.5 e |
NC NC NC NC |
49.5 a 0.0 b 19.6 c 26.3 d 34.7 e |
53.6 a 0.0 b 20.1 c 26.9 d 36.5 e |
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 NC NC |
53.7 a 0.0 b 21.1 c 27.5 d 36.0 e |
NC NC |
NC | NC NC |
NC | NC | NC | ||||
MP3 | NC NC NC NC |
a | NC | NC | NC | ||||||||||||||
MP3=FULL | NC | NC | NC | 39.8 a 0.0 b 17.4 c 24.3 d 29.2 e |
NC | 46.5 a 0.0 b 16.5 c 23.7 d 30.3 e |
NC | NC | NC | NC | NC | ||||||||
MP4 | NC NC |
NC NC |
NC | NC | |||||||||||||||
MP4=FULL | NC | NC | NC | NC | |||||||||||||||
B2PLYP | NC | NC | NC | NC | 29.3 a 0.0 b 13.9 c 20.9 d 23.2 e |
NC | NC | NC | NC | NC | NC | NC | 37.4 a 0.0 b 12.6 c 19.6 d 23.4 e |
NC | NC | ||||
B2PLYP=FULL | 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 |
NC NC |
|||||||||||||
CISD | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC |
NC NC NC NC |
NC NC |
NC NC |
a e |
NC | NC | NC NC |
NC | NC | NC | NC | ||||||
QCISD(T) | NC | NC | NC | NC | |||||||||||||||
QCISD(T)=FULL | NC | NC | NC | ||||||||||||||||
Coupled Cluster | CCD | 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 | ||||
CCSD | NC | NC | NC | NC | |||||||||||||||
CCSD=FULL | NC | NC | NC | NC | |||||||||||||||
CCSD(T) | NC | NC | NC | NC | NC | ||||||||||||||
CCSD(T)=FULL | 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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -99195.2 a -99222.1 c -99216.5 d -99212.9 e |
-99443.2 a -99460.6 c -99454.9 d -99451.5 e |
-99232.9 a -99259.1 c -99252.4 d -99250.9 e |
-99485.7 a -99502.6 c -99496.0 d -99494.9 e |
NC NC NC NC |
NC NC NC NC |
29.4 a 0.0 b 8.9 c 15.7 d 15.4 e |
||
density functional | B1B95 | 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 NC NC |
30.4 a 0.0 b 8.9 c 16.1 d 17.2 e |
|||
PBEPBE | 33.7 a 0.0 b 9.9 c 17.1 d 19.4 e |
|||||||||
wB97X-D | NC | NC | NC | NC | NC | NC | ||||
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 |
51.6 a 0.0 b 17.7 c 24.2 d 33.5 e |
cc-pVDZ | aug-cc-pVDZ | ||
---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b 20.0 c 26.7 d |
|
MP2FC// B3LYP/6-31G* | 0.0 b 411.3 c 418.1 d |
||
MP2FC// MP2FC/6-31G* | 0.0 b 19.3 c 25.5 d |
||
MP4// HF/6-31G* | 0.0 b 17.2 c 24.0 d |
||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b 16.9 c 23.6 d |
|
CCSD(T)// HF/6-31G* | 0.0 b 18.4 c 25.1 d |