Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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_{8}H_{18}  111659  Octane  
b  (CH_{3})_{3}CC(CH_{3})_{3}  594821  tetramethylbutane 
composite  CBSQ  0.0 a 23.5 b 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  TZVP  ccpVDZ  ccpVTZ  augccpVTZ  

hartree fock  HF  0.0 a 37.9 b 
0.0 a 11.1 b 
0.0 a 11.1 b 
0.0 a 34.3 b 
0.0 a 40.7 b 
0.0 a 39.9 b 
0.0 a 39.5 b 
0.0 a 39.7 b 
0.0 a 38.7 b 
0.0 a 41.5 b 
0.0 a 39.9 b 
0.0 a 41.0 b 
0.0 a 43.4 b 

density functional  LSDA  0.0 a 13.6 b 
0.0 a 46.4 b 
0.0 a 46.4 b 
0.0 a 26.1 b 
0.0 a 22.3 b 
0.0 a 24.0 b 
0.0 a 22.8 b 
0.0 a 24.0 b 
0.0 a 28.0 b 
0.0 a 28.7 b 
0.0 a 21.8 b 
0.0 a 23.5 b 

SVWN  0.0 a 46.4 b 
0.0 a 22.3 b 
0.0 a 22.5 b 
0.0 a 26.2 b 

BLYP  0.0 a 23.4 b 
0.0 a 13.2 b 
0.0 a 13.2 b 
0.0 a 25.6 b 
0.0 a 29.0 b 
0.0 a 28.3 b 
0.0 a 30.0 b 
0.0 a 33.0 b 
0.0 a 30.2 b 
0.0 a 24.5 b 
0.0 a 31.6 b 
0.0 a 33.2 b 

B1B95  0.0 a 12.3 b 
0.0 a 19.8 b 
0.0 a 19.8 b 
0.0 a 13.7 b 
0.0 a 14.7 b 
0.0 a 77.4 b 
0.0 a 14.4 b 
0.0 a 11.9 b 
0.0 a 10.4 b 
0.0 a 11.8 b 
0.0 a 17.4 b 
0.0 a 14.1 b 

B3LYP  0.0 a 21.5 b 
0.0 a 6.2 b 
0.0 a 6.2 b 
0.0 a 22.4 b 
0.0 a 26.5 b 
0.0 a 25.5 b 
0.0 a 26.6 b 
0.0 a 27.9 b 
0.0 a 25.3 b 
0.0 a 23.0 b 
0.0 a 27.7 b 
0.0 a 28.4 b 
0.0 a 28.8 b 
0.0 a 28.0 b 

B3LYPultrafine  0.0 a 26.9 b 

B3PW91  0.0 a 26.4 b 
0.0 a 0.4 b 
0.0 a 0.4 b 
0.0 a 20.8 b 
0.0 a 24.9 b 
0.0 a 23.4 b 
0.0 a 23.7 b 
0.0 a 23.2 b 
0.0 a 20.6 b 
0.0 a 22.4 b 
0.0 a 26.1 b 
0.0 a 25.7 b 

mPW1PW91  0.0 a 22.1 b 
0.0 a 6.2 b 
0.0 a 5.9 b 
0.0 a 16.2 b 
0.0 a 20.2 b 
0.0 a 18.6 b 
0.0 a 19.0 b 
0.0 a 18.4 b 
0.0 a 15.7 b 
0.0 a 18.2 b 
0.0 a 21.4 b 
0.0 a 21.2 b 

M062X  0.0 a 7.9 b 
0.0 a 7.9 b 

PBEPBE  0.0 a 16.4 b 
0.0 a 6.9 b 
0.0 a 6.9 b 
0.0 a 12.3 b 
0.0 a 16.1 b 
0.0 a 14.7 b 
0.0 a 15.8 b 
0.0 a 16.4 b 
0.0 a 13.2 b 
0.0 a 12.6 b 
0.0 a 17.8 b 
0.0 a 17.4 b 

PBE1PBE  0.0 a 15.9 b 

HSEh1PBE  0.0 a 15.1 b 
0.0 a 13.9 b 

TPSSh  0.0 a 19.6 b 
0.0 a 18.9 b 
0.0 a 17.3 b 
0.0 a 20.8 b 

wB97XD  0.0 a 21.4 b 
0.0 a 0.9 b 
0.0 a 1.1 b 
0.0 a 4.5 b 
0.0 a 0.4 b 
0.0 a 1.1 b 
0.0 a 3.0 b 
0.0 a 0.6 b 

B97D3  0.0 a 18.3 b 
0.0 a 1.4 b 
0.0 a 0.1 b 
0.0 a 2.9 b 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  TZVP  ccpVDZ  ccpVTZ  augccpVTZ  
Moller Plesset perturbation  MP2  0.0 a 14.8 b 
0.0 a 12.1 b 
0.0 a 20.6 b 
0.0 a 23.2 b 
0.0 a 29.8 b 

MP2=FULL  0.0 a 14.2 b 

MP3=FULL  0.0 a 1.2 b 
0.0 a 5.1 b 

B2PLYP  0.0 a 11.6 b 
0.0 a 9.5 b 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  TZVP  ccpVDZ  ccpVTZ  augccpVTZ 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 30.0 b 
0.0 a 31.3 b 
0.0 a 34.4 b 
0.0 a 37.5 b 
0.0 a 33.4 b 
0.0 a 32.8 b 
density functional  B3LYP  0.0 a 15.1 b 
0.0 a 14.8 b 
0.0 a 21.5 b 
0.0 a 23.1 b 
0.0 a 17.4 b 
0.0 a 17.4 b 