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

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

a | C_{6}H_{5}CH_{2} |
2154565 | benzyl radical | 0.0 | |

b | C_{7}H_{7} |
3551277 | cycloheptatrienyl radical |

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 |

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.