Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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  CH_{3}CH(NH_{2})CH_{3}  75310  2Propanamine  0.0  
b  N(CH_{3})_{3}  75503  Trimethylamine  
c  NH_{2}CH_{2}CH_{2}CH_{3}  107108  1Propanamine  14.5 
composite  G1  0.0 a 54.2 b 16.8 c 

G2MP2  0.0 a 55.7 b 15.7 c 

G2  0.0 a 55.7 b 15.7 c 

G3  0.0 a 58.4 b 16.1 c 

G3B3  0.0 a 58.5 b 16.8 c 

G3MP2  0.0 a 59.6 b 

CBSQ  0.0 a 56.3 b 15.2 c 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

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 57.1 b 9.8 c 
0.0 a 57.2 b 9.6 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 
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 54.2 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 40.1 b 9.6 c 
0.0 a 54.6 b 9.1 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 

M062X  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 54.2 b 10.8 c 
0.0 a 54.6 b 10.5 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 

wB97XD  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 50.3 b 10.3 c 
0.0 a 53.2 b 10.8 c 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  
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 61.2 b 15.6 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 

B2PLYP=FULLultrafine  0.0 a 37.6 b 9.1 c 

Configuration interaction  CID  0.0 a 45.8 b 12.3 c 

CISD  0.0 a 45.2 b 12.3 c 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  
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 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z 
daugccpVDZ  daugccpVTZ  daugccpVQZ  Sadlej_pVTZ  CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

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 

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 

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 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  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/631G*  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/631G*  0.0 a 57.5 b 2164.6 c 
0.0 a 53.9 b 
0.0 a 58.9 b 2183.9 c 
0.0 a 58.9 b 

MP4// B3LYP/631G*  0.0 a 52.2 b 
0.0 a 58.5 b 
0.0 a 58.5 b 

Coupled Cluster  CCSD// HF/631G*  0.0 a 54.0 b 

CCSD(T)// HF/631G*  0.0 a 53.0 b 

CCSD// B3LYP/631G*  0.0 a 58.0 b 
0.0 a 53.7 b 

CCSD(T)// B3LYP/631G*  0.0 a 57.6 b 
0.0 a 52.7 b 

CCSD(T)//B3LYP/631G(2df,p)  0.0 a 59.0 b 
0.0 a 59.0 b 