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

# Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol^{-1})

## Isomers of C_{6}H_{7}N

2015 06 30 15:39
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol^{-1}) |
sketch |
---|---|---|---|---|---|

a | C_{6}H_{5}NH_{2} |
62533 | aniline | ||

b | C_{6}H_{7}N |
109068 | 2-Methylpyridine |

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

hartree fock | HF | 0.0 a 3.8 b |
||||||||||

density functional | SVWN | 0.0 a 21.5 b |
0.0 a 1.4 b |
0.0 a 19.5 b |
0.0 a 26.3 b |
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BLYP | 0.0 a -15.3 b |
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B3LYP | 0.0 a 11.3 b |
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M06-2X | 0.0 a -10.4 b |
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PBE1PBE | 0.0 a -8.3 b |
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HSEh1PBE | 0.0 a 13.2 b |
0.0 a -8.4 b |
0.0 a 9.9 b |
0.0 a 14.4 b |
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TPSSh | 0.0 a -18.2 b |
0.0 a -1.0 b |
0.0 a -4.9 b |
0.0 a 3.5 b |
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wB97X-D | 0.0 a 14.7 b |
0.0 a -10.7 b |
0.0 a 6.6 b |
0.0 a 7.4 b |
0.0 a 14.3 b |
0.0 a 6.6 b |
0.0 a 10.1 b |
0.0 a 12.4 b |
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B97D3 | 0.0 a 6.5 b |
0.0 a -11.3 b |
0.0 a 7.6 b |
0.0 a 14.2 b |
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3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | ||

Moller Plesset perturbation | MP2 | 0.0 a -14.6 b |
0.0 a -6.3 b |
0.0 a -7.7 b |
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B2PLYP | 0.0 a -14.9 b |
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3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ |

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.

*gaw*refers to the group additivity method implemeted in the NIST Chemistry Webbook.

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.