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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of C7H7

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H5CH2 2154565 benzyl radical 0.0 sketch of benzyl radical
b C7H7 3551277 cycloheptatrienyl radical   sketch of cycloheptatrienyl radical
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets

Methods with standard basis sets
3-21G 6-31G* 6-31+G** TZVP cc-pVTZ
hartree fock HF       0.0 a
58.3 b
 
density functional SVWN 0.0 a
62.4 b
0.0 a
61.5 b
0.0 a
59.9 b
   
B3LYP       0.0 a
63.6 b
 
M06-2X   0.0 a
72.0 b
     
PBE1PBE   0.0 a
69.9 b
     
HSEh1PBE   0.0 a
69.7 b
     
TPSSh     0.0 a
67.2 b
   
Moller Plesset perturbation MP2       0.0 a
77.4 b
 
MP3=FULL   0.0 a
84.6 b
0.0 a
89.5 b
   
B2PLYP   0.0 a
71.7 b
    0.0 a
68.4 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 III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.