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

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

a | CH_{3}COCl |
75365 | Acetyl Chloride | 0.0 | |

b | CH_{2}ClCHO |
107200 | chloroacetaldehyde |

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

hartree fock | HF | 0.0 a 50.7 b |
0.0 a 51.7 b |
||

density functional | B3LYP | 0.0 a 70.1 b |
|||

TPSSh | 0.0 a 68.7 b |
||||

Moller Plesset perturbation | MP2 | 0.0 a 68.8 b |
0.0 a 70.7 b |
||

MP2=FULL | 0.0 a 71.0 b |
||||

MP3=FULL | 0.0 a 61.4 b |
0.0 a 61.1 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.