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

Isomers of C5H7

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H7 10577658 cyclopentenyl radical   sketch of cyclopentenyl radical
b C5H7 14362084 1,3-pentadienyl radical   sketch of 1,3-pentadienyl 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 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     0.0 a
-9.0 b
        0.0 a
-17.2 b
     
density functional SVWN 0.0 a
60.1 b
  0.0 a
56.1 b
0.0 a
50.6 b
      0.0 a
47.6 b
     
BLYP     0.0 a
8.0 b
               
B3LYP             0.0 a
7.1 b
0.0 a
-1.8 b
    0.0 a
-2.9 b
M06-2X   0.0 a
42.6 b
0.0 a
29.8 b
               
PBE1PBE     0.0 a
37.6 b
               
HSEh1PBE 0.0 a
40.3 b
  0.0 a
34.1 b
0.0 a
27.4 b
          0.0 a
24.3 b
 
TPSSh     0.0 a
34.4 b
0.0 a
28.2 b
    0.0 a
32.4 b
    0.0 a
25.2 b
 
wB97X-D   0.0 a
50.9 b
0.0 a
46.3 b
0.0 a
39.6 b
  0.0 a
38.1 b
  0.0 a
43.5 b
0.0 a
39.6 b
0.0 a
35.1 b
0.0 a
34.9 b
B97D3 0.0 a
25.2 b
  0.0 a
18.0 b
    0.0 a
11.6 b
        0.0 a
7.3 b
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     0.0 a
70.1 b
  0.0 a
70.9 b
    0.0 a
50.3 b
     
MP3=FULL     0.0 a
61.0 b
0.0 a
51.8 b
             
B2PLYP     0.0 a
20.9 b
            0.0 a
23.6 b
 
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
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.