Chiral indigo
DOI: 10.14469/hpc/6453 Metadata
Created: 2019-12-09 07:05
Last modified: 2019-12-10 08:58
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 11MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6457 | Sign inversions in optical rotation as a function of wavelength (ORD spectra) |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1030.810700 |
| inchi | InChI=1S/C20H16N2O2/c23-19-13-7-1-3-9-15(13)21-11-5-6-12-22-16-10-4-2-8-14(16)20(24)18(22)17(19)21/h1-4,7-10H,5-6,11-12H2/b18-17- |
| inchikey | XBMSHMJVUNBESI-ZCXUNETKSA-N |