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

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

Isomers of C8H10

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H5CH2CH3 100414 Ethylbenzene   sketch of Ethylbenzene
b CH3C6H4CH3 106423 paraxylene   sketch of paraxylene
c CH3C6H4CH3 108383 meta-xylene   sketch of meta-xylene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ
hartree fock HF                   0.0 a
-8.8 b
-9.8 c
     
density functional SVWN   0.0 a
-13.8 b
-13.4 c
    0.0 a
-19.2 b
-20.3 c
  0.0 a
-18.2 b
-18.6 c
           
BLYP 0.0 a
-15.2 b
0.0 a
-9.6 b
0.0 a
-9.6 b
0.0 a
-15.8 b
0.0 a
-16.0 b
0.0 a
-15.5 b
0.0 a
-14.1 b
0.0 a
-13.7 b
0.0 a
-13.2 b
  0.0 a
-13.6 b
0.0 a
-14.0 b
0.0 a
-13.2 b
B3LYP 0.0 a
-15.6 b
0.0 a
-9.3 b
0.0 a
-9.9 b
0.0 a
-15.4 b
0.0 a
-15.3 b
0.0 a
-15.0 b
0.0 a
-13.9 b
0.0 a
-13.4 b
0.0 a
-13.0 b
0.0 a
-12.5 b
-13.0 c
0.0 a
-13.3 b
  0.0 a
-13.0 b
B3PW91 0.0 a
-16.0 b
0.0 a
-9.6 b
0.0 a
-10.0 b
0.0 a
-15.9 b
0.0 a
-15.7 b
0.0 a
-15.6 b
0.0 a
-14.7 b
0.0 a
-14.1 b
0.0 a
-13.9 b
  0.0 a
-14.5 b
0.0 a
-15.1 b
0.0 a
-14.2 b
mPW1PW91 0.0 a
-16.1 b
0.0 a
-16.5 b
    0.0 a
-15.3 b
0.0 a
-15.2 b
0.0 a
-14.2 b
  0.0 a
-13.7 b
  0.0 a
-14.2 b
   
M06-2X        
NC
NC
               
PBE1PBE         0.0 a
-14.9 b
-16.5 c
               
HSEh1PBE         0.0 a
-14.8 b
-15.7 c
               
TPSSh             0.0 a
-13.2 b
-13.2 c
           
Moller Plesset perturbation MP3=FULL         0.0 a
-12.5 b
-13.7 c
  0.0 a
-12.8 c
           
B2PLYP         0.0 a
-13.6 b
-14.6 c
               
Configuration interaction CID         0.0 a
-12.7 b
               
CISD         0.0 a
-12.7 b
               

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B3LYP 0.0 a
-12.7 b
0.0 a
-12.3 b
0.0 a
-14.1 b
0.0 a
-13.1 b
0.0 a
-16.3 b
0.0 a
-16.3 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.