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

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

a | C_{6}H_{5}CH_{2}CH_{3} |
100414 | Ethylbenzene | ||

b | CH_{3}C_{6}H_{4}CH_{3} |
106423 | paraxylene | ||

c | CH_{3}C_{6}H_{4}CH_{3} |
108383 | meta-xylene |

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

hartree fock | HF | 0.0 a -8.8 b -9.8 c |
||||||||||||

density functional | SVWN | 0.0 a -13.8 b -13.4 c |
0.0 a -19.2 b -20.3 c |
0.0 a -18.2 b -18.6 c |
||||||||||

BLYP | 0.0 a -15.2 b |
0.0 a -9.6 b |
0.0 a -9.6 b |
0.0 a -15.8 b |
0.0 a -16.0 b |
0.0 a -15.5 b |
0.0 a -14.1 b |
0.0 a -13.7 b |
0.0 a -13.2 b |
0.0 a -13.6 b |
0.0 a -14.0 b |
0.0 a -13.2 b |
||

B3LYP | 0.0 a -15.6 b |
0.0 a -9.3 b |
0.0 a -9.9 b |
0.0 a -15.4 b |
0.0 a -15.3 b |
0.0 a -15.0 b |
0.0 a -13.9 b |
0.0 a -13.4 b |
0.0 a -13.0 b |
0.0 a -12.5 b -13.0 c |
0.0 a -13.3 b |
0.0 a -13.0 b |
||

B3PW91 | 0.0 a -16.0 b |
0.0 a -9.6 b |
0.0 a -10.0 b |
0.0 a -15.9 b |
0.0 a -15.7 b |
0.0 a -15.6 b |
0.0 a -14.7 b |
0.0 a -14.1 b |
0.0 a -13.9 b |
0.0 a -14.5 b |
0.0 a -15.1 b |
0.0 a -14.2 b |
||

mPW1PW91 | 0.0 a -16.1 b |
0.0 a -16.5 b |
0.0 a -15.3 b |
0.0 a -15.2 b |
0.0 a -14.2 b |
0.0 a -13.7 b |
0.0 a -14.2 b |
|||||||

M06-2X | NC NC |
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PBE1PBE | 0.0 a -14.9 b -16.5 c |
|||||||||||||

HSEh1PBE | 0.0 a -14.8 b -15.7 c |
|||||||||||||

TPSSh | 0.0 a -13.2 b -13.2 c |
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Moller Plesset perturbation | MP3=FULL | 0.0 a -12.5 b -13.7 c |
0.0 a -12.8 c |
|||||||||||

B2PLYP | 0.0 a -13.6 b -14.6 c |
|||||||||||||

Configuration interaction | CID | 0.0 a -12.7 b |
||||||||||||

CISD | 0.0 a -12.7 b |

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

density functional | B3LYP | 0.0 a -12.7 b |
0.0 a -12.3 b |
0.0 a -14.1 b |
0.0 a -13.1 b |
0.0 a -16.3 b |
0.0 a -16.3 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.