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

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

## Isomers of C_{5}H_{7}

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

a | C_{5}H_{7} |
10577658 | cyclopentenyl radical | ||

b | C_{5}H_{7} |
14362084 | 1,3-pentadienyl radical |

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

hartree fock | HF | 0.0 a -9.0 b |
0.0 a -17.2 b |
||||||||

density functional | SVWN | 0.0 a 60.1 b |
0.0 a 56.1 b |
0.0 a 50.6 b |
0.0 a 47.6 b |
||||||

BLYP | 0.0 a 8.0 b |
||||||||||

B3LYP | 0.0 a 7.1 b |
0.0 a -1.8 b |
0.0 a -2.9 b |
||||||||

M06-2X | 0.0 a 42.6 b |
0.0 a 29.8 b |
|||||||||

PBE1PBE | 0.0 a 37.6 b |
||||||||||

HSEh1PBE | 0.0 a 40.3 b |
0.0 a 34.1 b |
0.0 a 27.4 b |
0.0 a 24.3 b |
|||||||

TPSSh | 0.0 a 34.4 b |
0.0 a 28.2 b |
0.0 a 32.4 b |
0.0 a 25.2 b |
|||||||

wB97X-D | 0.0 a 50.9 b |
0.0 a 46.3 b |
0.0 a 38.1 b |
0.0 a 35.1 b |
0.0 a 34.9 b |
||||||

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

Moller Plesset perturbation | MP2 | 0.0 a 70.1 b |
0.0 a 70.9 b |
0.0 a 50.3 b |
|||||||

MP3=FULL | 0.0 a 61.0 b |
0.0 a 51.8 b |
|||||||||

B2PLYP | 0.0 a 20.9 b |
0.0 a 23.6 b |
|||||||||

3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | 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.