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

index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol^{-1}) |
sketch |
---|---|---|---|---|---|

a | C_{5}H_{7} |
10577658 | cyclopentenyl radical | ||

b | C_{5}H_{7} |
14362084 | 1,3-pentadienyl radical |

3-21G | 6-31G* | 6-31+G** | TZVP | cc-pVTZ | ||
---|---|---|---|---|---|---|

hartree fock | HF | 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 |
||

B3LYP | 0.0 a -1.8 b |
|||||

M06-2X | 0.0 a 29.8 b |
|||||

PBE1PBE | 0.0 a 37.6 b |
|||||

HSEh1PBE | 0.0 a 34.1 b |
|||||

TPSSh | 0.0 a 28.2 b |
|||||

Moller Plesset perturbation | MP2 | 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 |

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.

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.