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

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

a | C_{6}H_{5}OH |
108952 | phenol | ||

b | C_{6}H_{6}O |
5664335 | 2,5-Cyclohexadienone | ||

c | C_{6}H_{6}O |
24599573 | 2,4-Cyclohexadienone |

composite | G3MP2 | 0.0 a 70.6 b 76.1 c |
---|

STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|

hartree fock | HF | 0.0 a 79.9 b 87.0 c |
0.0 a 57.5 b 65.0 c |
0.0 a 53.8 b 63.2 c |
0.0 a 57.0 b 64.8 c |
||||||||||||

density functional | LSDA | 0.0 a 100.3 b 95.5 c |
0.0 a 70.5 b 73.2 c |
0.0 a 70.5 b 73.2 c |
0.0 a 75.6 b 76.7 c |
0.0 a 71.4 b 73.3 c |
0.0 a 81.9 b 83.5 c |
0.0 a 82.5 b 83.8 c |
0.0 a 67.3 b 69.8 c |
0.0 a 83.5 b 85.5 c |
0.0 a 86.0 b 88.9 c |
0.0 a 83.8 b 86.4 c |
0.0 a 88.7 b 91.4 c |
0.0 a 86.5 b 89.2 c |
0.0 a 88.7 b 91.4 c |
||

B1B95 | 0.0 a 74.3 b 77.2 c |
||||||||||||||||

B3LYP | 0.0 a 62.2 b 66.3 c |
0.0 a 55.8 b 59.3 c |
0.0 a 68.7 b 71.7 c |
0.0 a 70.7 b 73.9 c |
|||||||||||||

TPSSh | 0.0 a 66.4 b 69.2 c |
||||||||||||||||

Moller Plesset perturbation | MP2 | 0.0 a 97.1 b 97.7 c |
|||||||||||||||

MP3=FULL | 0.0 a 55.7 b 61.2 c |
NC NC |
|||||||||||||||

B2PLYP | 0.0 a 75.0 b 79.9 c |

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

density functional | B1B95 | 0.0 a 75.7 b 76.9 c |
0.0 a 60.7 b 62.5 c |

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.