CBD Triplet Kekule B2g vibration 1422 cm-1
DOI: 10.14469/hpc/6634 Metadata
Created: 2020-01-04 15:06
Last modified: 2020-01-06 07:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Force constants for B2G mode: freq 1373, RM 7.1807 FC 7.9700
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 813 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 405KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 644KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 1KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6624 | The singlet and open shell high-spin states of [4], [6] and [8]-annulenes and their Kekule vibrational modes |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -154.036797 |
| inchi | InChI=1S/C4H4/c1-2-4-3-1/h1-4H |
| inchikey | HWEQKSVYKBUIIK-UHFFFAOYSA-N |