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_{2}CF_{2}  75387  Ethene, 1,1difluoro  0.0  
b  C_{2}H_{2}F_{2}  1630779  Ethene, 1,2difluoro, (Z)  
c  C_{2}H_{2}F_{2}  1630780  Ethene, 1,2difluoro, (E) 
composite  G1  0.0 a 41.5 b 

G2MP2  0.0 a 41.0 b 

G2  0.0 a 41.8 b 43.8 c 

G3  0.0 a 42.6 b 44.2 c 

G3B3  0.0 a 41.4 b 43.6 c 

G3MP2  0.0 a 41.9 b 

CBSQ  0.0 a 44.5 b 44.6 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 40.7 b 38.6 c 
0.0 a 55.2 b 48.2 c 
0.0 a 55.2 b 48.2 c 
0.0 a 33.4 b 27.0 c 
0.0 a 50.5 b 48.3 c 
0.0 a 49.8 b 47.6 c 
0.0 a 39.4 b 40.6 c 
0.0 a 47.9 b 46.8 c 
0.0 a 47.0 b 45.8 c 
0.0 a 53.1 b 52.8 c 
0.0 a 42.3 b 45.8 c 
0.0 a 40.9 b 42.3 c 
0.0 a 43.5 b 45.7 c 
0.0 a 49.0 b 47.0 c 
0.0 a 45.6 b 46.9 c 
0.0 a 37.9 b 40.8 c 
0.0 a 41.6 b 45.0 c 
0.0 a 45.6 b 
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 NC 
NC NC 

BLYP  0.0 a 43.9 b 43.4 c 
0.0 a 51.2 b 49.2 c 
0.0 a 51.2 b 49.2 c 
0.0 a 36.3 b 33.7 c 
0.0 a 45.2 b 44.9 c 
0.0 a 44.9 b 44.6 c 
0.0 a 33.9 b 35.4 c 
0.0 a 43.7 b 43.3 c 
0.0 a 43.1 b 42.5 c 
0.0 a 47.2 b 48.0 c 
0.0 a 44.9 b 44.0 c 
0.0 a 40.1 b 41.3 c 
0.0 a 40.1 b 

B1B95  0.0 a 43.8 b 43.5 c 
0.0 a 55.6 b 52.0 c 
0.0 a 55.6 b 52.0 c 
0.0 a 38.4 b 35.0 c 
0.0 a 39.5 b 38.8 c 
0.0 a 50.4 b 49.7 c 
0.0 a 39.7 b 41.5 c 
0.0 a 48.6 b 48.3 c 
0.0 a 48.0 b 47.6 c 
0.0 a 50.1 b 49.1 c 
0.0 a 33.0 b 34.5 c 
0.0 a 41.3 b 
0.0 a 33.0 b 

B3LYP  0.0 a 42.9 b 42.3 c 
0.0 a 53.4 b 50.1 c 
0.0 a 53.4 b 50.1 c 
0.0 a 36.5 b 33.1 c 
0.0 a 47.6 b 46.9 c 
0.0 a 47.2 b 46.5 c 
0.0 a 36.1 b 37.6 c 
0.0 a 45.7 b 45.1 c 
0.0 a 45.0 b 44.3 c 
0.0 a 49.6 b 50.2 c 
0.0 a 38.1 b 39.7 c 
0.0 a 40.0 b 42.0 c 
0.0 a 47.0 b 45.9 c 
0.0 a 42.4 b 43.6 c 
0.0 a 35.1 b 38.1 c 
0.0 a 40.7 c 
0.0 a 42.4 b 43.6 c 

B3LYPultrafine  0.0 a 47.7 b 46.9 c 
0.0 a 37.6 b 

B3PW91  0.0 a 44.1 b 43.8 c 
0.0 a 55.5 b 52.3 c 
0.0 a 55.5 b 52.3 c 
0.0 a 38.3 b 35.0 c 
0.0 a 50.3 b 49.8 c 
0.0 a 49.9 b 49.3 c 
0.0 a 39.2 b 41.1 c 
0.0 a 47.9 b 47.8 c 
0.0 a 47.3 b 47.1 c 
0.0 a 51.7 b 52.7 c 
0.0 a 49.2 b 48.4 c 
0.0 a 44.8 b 46.5 c 
0.0 a 44.8 b 

mPW1PW91  0.0 a 44.0 b 43.5 c 
0.0 a 51.6 b 48.1 c 
0.0 a 56.1 b 52.6 c 
0.0 a 38.5 b 35.0 c 
0.0 a 47.0 b 46.3 c 
0.0 a 46.5 b 45.9 c 
0.0 a 35.9 b 37.8 c 
0.0 a 44.6 b 44.5 c 
0.0 a 48.0 b 47.7 c 
0.0 a 52.5 b 53.4 c 
0.0 a 45.9 b 45.0 c 
0.0 a 41.7 b 43.4 c 
0.0 a 41.7 b 

M062X  0.0 a 55.3 b 49.7 c 
0.0 a 53.1 b 51.0 c 

PBEPBE  0.0 a 46.1 b 45.9 c 
0.0 a 55.0 b 53.2 c 
0.0 a 55.0 b 53.2 c 
0.0 a 40.0 b 37.8 c 
0.0 a 49.9 b 49.9 c 
0.0 a 49.5 b 49.6 c 
0.0 a 38.7 b 41.0 c 
0.0 a 47.9 b 48.1 c 
0.0 a 47.4 b 47.4 c 
0.0 a 51.0 b 52.4 c 
0.0 a 42.3 b 45.0 c 
NC NC 
0.0 a 44.5 b 46.5 c 
0.0 a 44.5 b 

PBE1PBE  0.0 a 52.1 b 51.5 c 

HSEh1PBE  0.0 a 56.7 b 53.3 c 
0.0 a 51.6 b 51.0 c 
0.0 a 40.3 b 42.3 c 
0.0 a 46.1 b 47.9 c 

TPSSh  0.0 a 47.4 b 47.0 c 
0.0 a 36.1 b 38.0 c 
0.0 a 48.4 b 49.6 c 
0.0 a 41.5 b 43.3 c 

wB97XD  0.0 a 56.5 b 52.5 c 
0.0 a 51.1 b 49.9 c 
0.0 a 39.6 b 41.0 c 
0.0 a 47.9 b 47.1 c 
0.0 a 41.4 b 42.9 c 
0.0 a 39.6 b 41.0 c 
0.0 a 45.4 b 46.7 c 
0.0 a 41.2 b 44.3 c 

B97D3  0.0 a 52.2 b 50.2 c 
0.0 a 47.1 b 47.1 c 
0.0 a 36.5 b 38.6 c 
0.0 a 44.4 b 44.5 c 
0.0 a 38.3 b 42.0 c 
0.0 a 42.1 b 44.0 c 
0.0 a 37.7 b 41.4 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 40.4 b 39.1 c 
0.0 a 57.6 b 53.6 c 
0.0 a 57.6 b 53.6 c 
0.0 a 36.8 b 32.1 c 
0.0 a 51.6 b 50.1 c 
0.0 a 51.5 b 50.3 c 
0.0 a 52.6 b 52.3 c 
0.0 a 51.2 b 51.0 c 
0.0 a 57.8 b 58.0 c 
0.0 a 43.0 b 44.9 c 
0.0 a 46.0 b 48.9 c 
0.0 a 53.6 b 53.0 c 
0.0 a 48.4 b 
0.0 a 39.3 b 42.8 c 
0.0 a 43.1 b 

MP2=FULL  NC NC 
0.0 a 57.7 b 53.6 c 
NC NC 
NC NC 
0.0 a 52.2 b 50.7 c 
0.0 a 52.1 b 51.0 c 
0.0 a 39.6 b 41.0 c 
0.0 a 53.0 b 52.7 c 
0.0 a 51.5 b 51.3 c 
0.0 a 59.6 b 60.3 c 
0.0 a 53.9 b 53.2 c 
0.0 a 48.9 b 50.8 c 

MP3  0.0 a 1624.9 b 45.8 c 

MP3=FULL  0.0 a 48.8 b 46.5 c 
0.0 a 37.4 b 37.8 c 

MP4  NC NC 
0.0 a 47.7 b 46.2 c 

B2PLYP  0.0 a 49.1 b 48.1 c 
0.0 a 44.3 b 45.8 c 

B2PLYP=FULLultrafine  0.0 a 48.7 b 47.4 c 

Configuration interaction  CID  NC NC 
NC NC 
NC NC 
0.0 a 49.5 b 47.3 c 
NC NC 

CISD  NC NC 
NC NC 
NC NC 
NC NC 
NC NC 

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  NC NC 
0.0 a 52.4 b 47.8 c 
NC NC 
NC NC 
0.0 a 46.9 b 44.8 c 
0.0 a 46.2 b 44.5 c 
0.0 a 34.8 b 35.3 c 
0.0 a 47.8 b 46.9 c 
0.0 a 45.8 b 45.1 c 
0.0 a 52.9 b 52.5 c 
NC NC 
0.0 a 44.0 b 45.4 c 
NC NC 

QCISD(T)  NC NC 
NC NC 

Coupled Cluster  CCD  NC NC 
NC NC 
NC NC 
NC NC 
0.0 a 47.2 b 44.8 c 
NC NC 
0.0 a 35.6 b 35.8 c 
NC NC 
NC NC 
NC NC 
0.0 a 48.8 b 47.3 c 
0.0 a 44.5 b 45.7 c 

CCSD  NC NC 

CCSD(T)  0.0 a 47.4 b 45.2 c 
NC NC 

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 17.2 b 12.8 c 
0.0 a 36.7 b 36.9 c 
0.0 a 20.9 b 16.8 c 
0.0 a 39.8 b 40.1 c 
0.0 a 24.2 b 18.9 c 
0.0 a 24.6 b 19.2 c 

density functional  B1B95  0.0 a 26.4 b 24.0 c 
0.0 a 41.3 b 42.1 c 

B3LYP  0.0 a 23.4 b 20.5 c 
0.0 a 37.1 b 37.7 c 
0.0 a 23.8 b 21.1 c 
0.0 a 37.3 b 37.9 c 
0.0 a 29.4 b 26.1 c 
0.0 a 29.8 b 26.6 c 

Moller Plesset perturbation  MP2  0.0 a 20.8 b 16.8 c 
0.0 a 39.7 b 40.2 c 
0.0 a 23.1 b 19.4 c 
0.0 a 41.1 b 41.6 c 
0.0 a 27.3 b 22.7 c 
0.0 a 27.6 b 23.0 c 
ccpVTZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// MP2FC/631G*  0.0 a 42.9 b 

Coupled Cluster  CCSD(T)//B3LYP/631G(2df,p)  0.0 a 44.1 b 
0.0 a 44.1 b 

CCSD// MP2FC/631G*  0.0 a 39.6 b 

CCSD(T)// MP2FC/631G*  0.0 a 39.8 b 