Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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  C_{6}H_{5}OH  108952  phenol  
b  C_{6}H_{6}O  5664335  2,5Cyclohexadienone  
c  C_{6}H_{6}O  24599573  2,4Cyclohexadienone 
composite  G1  0.0 a 65.1 b 

G2MP2  0.0 a 65.6 b 

G2  0.0 a 65.3 b 

G3  0.0 a 69.2 b 

G3B3  0.0 a 66.5 b 

G3MP2  0.0 a 76.1 c 

G4  NC NC 

CBSQ  0.0 a 81.2 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  

hartree fock  HF  0.0 a 86.9 b 
0.0 a 79.9 b 87.0 c 
0.0 a 79.9 b 
0.0 a 83.3 b 
0.0 a 41.7 b 49.5 c 
0.0 a 55.1 b 
0.0 a 57.6 b 65.0 c 
0.0 a 38.2 b 
0.0 a 55.0 b 
0.0 a 52.3 b 
0.0 a 63.2 c 
0.0 a 57.0 b 64.8 c 
0.0 a 56.6 b 66.1 c 
0.0 a 53.7 b 
0.0 a 55.9 b 
0.0 a 53.6 b 
0.0 a 56.3 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 

BLYP  0.0 a 78.4 b 
0.0 a 52.1 b 
0.0 a 52.1 b 
0.0 a 58.1 b 
0.0 a 50.2 b 52.5 c 
0.0 a 60.6 b 
0.0 a 62.4 b 
0.0 a 48.4 b 
0.0 a 63.1 b 
0.0 a 64.5 b 
0.0 a 63.5 b 
0.0 a 67.4 b 

B1B95  0.0 a 93.0 b 
0.0 a 78.2 b 
0.0 a 78.2 b 
0.0 a 87.9 b 
0.0 a 62.0 b 
0.0 a 106.6 b 
0.0 a 85.7 b 77.2 c 
0.0 a 70.4 b 
0.0 a 86.4 b 
0.0 a 86.2 b 
0.0 a 84.3 b 
0.0 a 79.3 b 
0.0 a 77.4 b 
0.0 a 80.1 b 

B3LYP  0.0 a 85.0 b 
0.0 a 62.2 b 66.3 c 
0.0 a 62.2 b 
0.0 a 68.4 b 
0.0 a 55.8 b 59.3 c 
0.0 a 66.9 b 
0.0 a 68.7 b 71.7 c 
0.0 a 53.6 b 
0.0 a 69.0 b 
0.0 a 70.1 b 74.5 c 
0.0 a 70.7 b 73.9 c 
0.0 a 73.9 b 77.9 c 
0.0 a 68.9 b 
0.0 a 73.0 b 
0.0 a 72.1 b 
0.0 a 74.0 b 78.1 c 

B3LYPultrafine  0.0 a 55.8 b 
0.0 a 74.0 b 78.1 c 

B3PW91  0.0 a 86.2 b 
0.0 a 64.6 b 
0.0 a 64.6 b 
0.0 a 70.6 b 
0.0 a 58.9 b 
0.0 a 70.3 b 
0.0 a 71.7 b 
0.0 a 56.0 b 
0.0 a 72.1 b 
0.0 a 73.4 b 
0.0 a 71.3 b 
0.0 a 76.3 b 

mPW1PW91  0.0 a 88.2 b 
0.0 a 61.2 b 
0.0 a 67.2 b 
0.0 a 73.1 b 
0.0 a 54.2 b 
0.0 a 66.0 b 
0.0 a 67.5 b 
0.0 a 51.3 b 
0.0 a 73.3 b 
0.0 a 74.5 b 
0.0 a 66.6 b 
0.0 a 71.8 b 
0.0 a 74.9 b 

M062X  0.0 a 74.8 b 80.0 c 
0.0 a 66.6 b 

PBEPBE  0.0 a 83.1 b 
0.0 a 55.9 b 
0.0 a 55.8 b 
0.0 a 61.5 b 
0.0 a 54.9 b 
0.0 a 66.0 b 
0.0 a 67.0 b 
0.0 a 52.4 b 
0.0 a 68.1 b 
0.0 a 70.0 b 
0.0 a 73.7 b 76.0 c 
0.0 a 67.8 b 
0.0 a 73.0 b 
0.0 a 70.9 b 

PBEPBEultrafine  0.0 a 55.0 b 

PBE1PBE  0.0 a 60.4 b 

HSEh1PBE  0.0 a 66.8 b 
0.0 a 59.9 b 
0.0 a 73.1 b 
0.0 a 77.5 b 

TPSSh  0.0 a 54.1 b 57.3 c 
0.0 a 66.4 b 69.2 c 
0.0 a 72.1 c 
0.0 a 71.0 b 75.1 c 

wB97XD  0.0 a 64.7 b 67.6 c 
0.0 a 56.7 b 59.2 c 
0.0 a 69.5 b 71.6 c 
0.0 a 69.1 b 71.9 c 
0.0 a 70.0 b 72.3 c 
0.0 a 69.5 b 71.6 c 
0.0 a 72.3 b 75.8 c 
0.0 a 72.8 b 76.4 c 

B97D3  0.0 a 55.6 b 58.3 c 
0.0 a 52.6 b 54.5 c 
0.0 a 65.1 b 66.4 c 
0.0 a 65.7 b 67.4 c 
0.0 a 69.2 b 
0.0 a 70.0 b 
0.0 a 70.9 b 72.9 c 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  
Moller Plesset perturbation  MP2  0.0 a 44.4 b 
0.0 a 56.6 b 
0.0 a 56.6 b 
0.0 a 65.4 b 
0.0 a 67.0 b 70.7 c 
0.0 a 77.2 b 
0.0 a 81.5 b 
0.0 a 63.3 b 
0.0 a 82.5 b 
0.0 a 92.0 b 
0.0 a 79.2 b 
0.0 a 90.6 b 
0.0 a 84.2 b 
0.0 a 91.8 b 

MP2=FULL  0.0 a 83.2 b 
0.0 a 92.2 b 

MP3  0.0 a 55.4 b 

MP3=FULL  0.0 a 61.2 c 

B2PLYP  0.0 a 55.8 b 
0.0 a 75.0 b 79.9 c 

Coupled Cluster  CCD  0.0 a 50.3 b 

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

hartree fock  HF  0.0 a 78.8 b 
0.0 a 34.9 b 
0.0 a 81.3 b 
0.0 a 38.8 b 
0.0 a 85.1 b 
0.0 a 84.9 b 

density functional  B1B95  0.0 a 76.9 c 
0.0 a 62.5 c 

B3LYP  0.0 a 67.6 b 
0.0 a 51.2 b 
0.0 a 70.7 b 
0.0 a 55.2 b 
0.0 a 72.8 b 
0.0 a 72.5 b 

Moller Plesset perturbation  MP2  0.0 a 60.8 b 
0.0 a 56.3 b 
0.0 a 67.0 b 
0.0 a 66.6 b 