Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C(CH3)3NH2 | 75649 | 2-Propanamine, 2-methyl- | 0.0 | |
b | C(NH2)H2C(CH3)HCH3 | 78819 | 1-Propanamine, 2-methyl- | ||
c | C(NH2)H2CH2CH2CH3 | 109739 | 1-Butanamine | ||
d | NH(C2H5)2 | 109897 | diethylamine | ||
e | CH3C(NH2)HCH2CH3 | 13952846 | 2-Butanamine |
composite | G3B3 | 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 a 16.4 b 15.9 c 23.0 d 9.8 e |
NC NC NC NC |
0.0 a 16.6 b 16.8 c 31.3 d 9.9 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
0.0 a 16.0 b 16.0 c 30.5 d 9.6 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 a 15.7 b 15.2 c 9.0 e |
0.0 a 15.2 b 14.7 c 29.0 d 8.6 e |
density functional | LSDA | 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 |
0.0 a 17.0 b 15.6 c 18.1 d 9.9 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 NC |
|||||
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 |
0.0 a 17.1 b 19.9 c 9.6 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 |
0.0 a 17.5 b 18.5 c 30.0 d 10.4 e |
NC NC NC NC |
NC NC |
0.0 a 16.7 b 17.8 c 31.3 d 9.6 e |
NC NC NC NC |
NC NC NC NC |
0.0 a 15.4 b 17.3 c 33.2 d 8.6 e |
0.0 a 15.9 b 16.9 c 31.0 d 8.8 e |
0.0 a 16.0 b 16.8 c 8.8 e |
||
B3LYPultrafine | NC NC NC NC |
NC NC NC NC |
|||||||||||||||||
B3PW91 | 0.0 a 16.7 b 12.2 c 9.9 d 11.9 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 |
0.0 a 17.7 b 18.9 c 32.7 d 10.8 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
0.0 a 15.9 b 16.8 c 9.0 e |
|||||
mPW1PW91 | 0.0 a 17.2 b 13.4 c 11.7 d 12.4 e |
NC NC NC NC |
0.0 a 22.2 b 26.9 c 37.2 d 17.6 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 |
0.0 a 16.6 b 18.2 c 33.0 d 9.7 e |
NC NC NC |
0.0 a 16.6 b 18.2 c 9.7 e |
|||||
M06-2X | 0.0 a 25.7 b 37.3 c 44.3 d 21.9 e |
0.0 a 22.1 b 28.2 c 34.4 d 15.9 e |
|||||||||||||||||
PBEPBE | 0.0 a 17.6 b 13.6 c 10.7 d 12.8 e |
NC NC NC NC |
0.0 a 22.9 b 26.9 c 32.6 d 17.1 e |
0.0 a 18.7 b 20.4 c 31.0 d 11.9 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 |
0.0 a 16.0 b 19.1 c 35.8 d 9.2 e |
NC NC |
0.0 a 16.9 b 19.0 c 9.8 e |
||||
PBEPBEultrafine | NC NC NC NC |
||||||||||||||||||
PBE1PBE | 0.0 a 18.5 b 19.9 c 27.1 d 11.7 e |
||||||||||||||||||
HSEh1PBE | 0.0 a 23.5 b 29.1 c 38.9 d 18.7 e |
0.0 a 18.6 b 20.1 c 27.0 d 11.8 e |
0.0 a 18.8 b 21.8 c 36.8 d 11.6 e |
0.0 a 17.7 b 20.3 c 35.0 d 10.7 e |
|||||||||||||||
TPSSh | 0.0 a 17.4 b 17.5 c 19.5 d 10.7 e |
0.0 a 17.2 b 18.7 c 28.3 d 10.2 e |
0.0 a 17.1 b 17.5 c 24.3 d 10.6 e |
0.0 a 16.4 b 17.5 c 26.8 d 9.6 e |
|||||||||||||||
wB97X-D | 0.0 a 22.7 b 29.1 c 42.2 d 19.2 e |
0.0 a 19.4 b 22.5 c 31.6 d 13.6 e |
0.0 a 20.0 b 24.2 c 41.3 d 13.8 e |
0.0 a 20.1 b 24.9 c 40.6 d 14.5 e |
0.0 a 19.5 b 23.6 c 41.2 d 13.5 e |
0.0 a 20.0 b 24.2 c 72.6 d 13.8 e |
0.0 a 19.0 b 23.0 c 39.2 d 13.1 e |
0.0 a 19.1 b 23.0 c 40.5 d 12.9 e |
|||||||||||
B97D3 | 0.0 a 24.8 b 30.1 c 19.7 e |
0.0 a 19.9 b 22.3 c 13.7 e |
0.0 a 19.9 b 23.9 c 13.2 e |
0.0 a 20.7 b 24.4 c 14.2 e |
0.0 a 18.9 b 23.2 c 38.0 d 12.7 e |
0.0 a 19.2 b 22.9 c 12.8 e |
0.0 a 19.0 b 22.6 c 12.5 e |
0.0 a 18.4 b 22.3 c 12.0 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 | 0.0 a 18.9 b 16.8 c 15.6 d 14.7 e |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
0.0 a 26.8 b 33.2 c 42.6 d 19.8 e |
NC NC NC NC |
0.0 a 28.2 b 37.0 c 49.7 d 21.7 e |
NC NC NC NC |
0.0 a 26.2 b 34.4 c 49.3 d 19.6 e |
0.0 a 26.9 b 36.2 c 53.5 d 20.2 e |
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 |
0.0 a 27.4 b 35.7 c 53.5 d 21.1 e |
NC NC |
NC NC |
||||||||
MP3 | NC NC NC NC |
||||||||||||||||||
MP3=FULL | 0.0 a 24.0 b 28.7 c 39.4 d 17.2 e |
0.0 a 23.5 b 29.9 c 46.3 d 16.5 e |
|||||||||||||||||
MP4 | NC NC |
NC NC |
|||||||||||||||||
B2PLYP | 0.0 a 20.8 b 23.1 c 29.2 d 13.9 e |
0.0 a 19.6 b 23.3 c 37.4 d 12.6 e |
|||||||||||||||||
B2PLYP=FULLultrafine | 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 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 |
|||||||||
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 | -99182.9 b -99179.6 c -99161.5 d -99188.3 e |
-99420.9 b -99417.8 c -99409.2 d -99426.5 e |
-99218.6 b -99217.3 c -99199.0 d -99225.2 e |
-99462.0 b -99461.1 c -99451.6 d -99468.4 e |
NC NC NC NC |
NC NC NC NC |
0.0 a 15.5 b 15.0 c 29.2 d 8.8 e |
||
density functional | B1B95 | 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 |
0.0 a 16.1 b 17.1 c 30.4 d 8.9 e |
|||
PBEPBE | 0.0 a 17.2 b 19.5 c 33.9 d 10.1 e |
|||||||||
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 |
0.0 a 24.2 b 33.2 c 51.6 d 17.8 e |
cc-pVDZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC NC |
||
MP2FC// B3LYP/6-31G* | NC NC |
|||
MP2FC// MP2FC/6-31G* | NC NC |
NC NC |
||
MP4// HF/6-31G* | NC NC |
|||
Coupled Cluster | CCSD// HF/6-31G* | NC NC |
||
CCSD(T)// HF/6-31G* | NC NC |
|||
CCSD// MP2FC/6-31G* | NC NC |
|||
CCSD(T)// MP2FC/6-31G* | NC NC |