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Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of C12H10

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C12H10 257249 Heptalene   sketch of Heptalene
b C12H10 92524 biphenyl 0.0 sketch of biphenyl
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 178.6 a
0.0 b
PM3 190.9 a
0.0 b
PM6 147.7 a
0.0 b
composite G1 238.2 a
0.0 b
G2MP2 236.4 a
0.0 b
G2 235.4 a
0.0 b
G3 NC
G3B3
0.0 b
G3MP2
0.0 b
G4
0.0 b
CBS-Q 297.3 a
0.0 b

Methods with standard basis sets
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
hartree fock HF
0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
density functional LSDA
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
 
0.0 b
BLYP
0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
 
0.0 b
B3LYP    
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b

0.0 b
 
0.0 b
B3PW91
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
 
0.0 b
mPW1PW91
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
 
0.0 b
PBEPBE
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
 
0.0 b
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2
0.0 b

0.0 b

0.0 b

0.0 b
 
0.0 b

0.0 b
 
0.0 b

0.0 b
 
0.0 b
     
MP2=FULL
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
   
0.0 b
     
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD        
0.0 b
                   
Coupled Cluster CCD        
0.0 b
                   
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) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
density functional B1B95
0.0 b

0.0 b
       
B3LYP
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
Moller Plesset perturbation MP2
0.0 b

0.0 b
   
0.0 b

0.0 b
NC = not calculated
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.