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

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

a | C_{6}H_{13}N |
108918 | cyclohexanamine | ||

b | C_{6}H_{13}N |
109057 | 2-Methylpiperidine |

STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|

Moller Plesset perturbation | MP2 | 0.0 a -4.4 b |
0.0 a 12.5 b |
0.0 a 17.4 b |
0.0 a 20.6 b |
0.0 a 21.7 b |
0.0 a 19.7 b |
||||

MP2=FULL | 0.0 a 12.6 b |
0.0 a 12.5 b |
0.0 a 17.3 b |
0.0 a 20.3 b |
0.0 a 17.2 b |
0.0 a 19.4 b |
|||||

MP3 | 0.0 a 13.5 b |
||||||||||

Configuration interaction | CID | 0.0 a 13.3 b |
0.0 a 13.3 b |
0.0 a 21.2 b |
0.0 a 12.1 b |
0.0 a 15.5 b |
|||||

CISD | 0.0 a 12.9 b |
0.0 a 12.9 b |
0.0 a 20.9 b |
0.0 a 11.8 b |
0.0 a 15.3 b |

CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
---|---|---|---|---|---|---|---|

Moller Plesset perturbation | MP2 | 0.0 a 24.5 b |
0.0 a 17.2 b |
0.0 a 24.1 b |
0.0 a 24.1 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.