Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)
Isomers of C5H7
| index |
Species |
CAS number |
Name |
Relative experimental enthalpy (kJ mol-1) |
sketch |
| a |
C5H7 |
10577658 |
cyclopentenyl radical |
|
 |
| b |
C5H7 |
14362084 |
1,3-pentadienyl radical |
|
 |
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
| semi-empirical |
PM6 |
115.4 a
165.9 b |
| composite |
G1 |
NC |
| G2MP2 |
NC |
| G2 |
NC |
| G3 |
NC |
| G3B3 |
NC |
| CBS-Q |
NC |
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.
