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

Isomers of C6H6O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H6O 24599573 2,4-Cyclohexadienone   sketch of 2,4-Cyclohexadienone
b C6H5OH 108952 phenol 0.0 sketch of phenol
c C6H6O 5664335 2,5-Cyclohexadienone 46.4 sketch of 2,5-Cyclohexadienone
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 b
331.1 c
PM3 49.2 a
0.0 b
313.3 c
PM6 40.6 a
0.0 b
51.9 c
MNDOd
0.0 b
composite G1
0.0 b
65.4 c
G2MP2
0.0 b
65.9 c
G2
0.0 b
65.6 c
G3
0.0 b
69.5 c
G3B3 72.6 a
0.0 b
66.9 c
G3MP2 76.7 a
0.0 b
G4 72.3 a
0.0 b
67.5 c
CBS-Q
0.0 b
81.6 c
molecular mechanics MM3
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 aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF
0.0 b
87.8 a
0.0 b

0.0 b

0.0 b
 
0.0 b
65.6 a
0.0 b

0.0 b

0.0 b

0.0 b
63.9 a
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
density functional LSDA NC NC NC NC NC NC NC NC NC NC   NC NC NC   NC
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
 
0.0 b
B1B95
0.0 b

0.0 b

0.0 b

0.0 b

0.0 b

0.0 b
78.1 a
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
67.3 a
0.0 b

0.0 b

0.0 b
60.1 a
0.0 b

0.0 b
72.4 a
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
B3LYPultrafine        
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
 
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
 
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

0.0 b
 
0.0 b
PBEPBEultrafine        
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 aug-cc-pVTZ 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
             
MP3        
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 aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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         77.6 a
0.0 b
63.5 a
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

Single point energy calculations (select basis sets)
aug-cc-pVDZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G*
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.