C14F14 (6 trans) b3lyp - Kekule = 1197 cm-1
DOI: 10.14469/hpc/6146 Metadata
Created: 2019-09-20 14:36
Last modified: 2019-09-24 18:41
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 505KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 31MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6139 | The Kekulé vibration as a function of ring size looked at in a different way. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1931.791209 |
| inchi | InChI=1S/C14F14/c15-1-2(16)4(18)6(20)8(22)10(24)12(26)14(28)13(27)11(25)9(23)7(21)5(19)3(1)17/b2-1-,3-1-,4-2+,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+,11-9+,12-10+,13-11+,14-12-,14-13- |
| inchikey | JEEFIQBVJFSPPT-BLRQCKKQSA-N |