11B. JUNGUU
DOI: 10.14469/hpc/3197 Metadata
Created: 2017-10-21 13:41
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 40MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 6KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/312 | Amide |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C21H20BNO3/c24-21-20(18-12-6-2-7-13-18)25-22(26-21,19-14-8-3-9-15-19)23-16-17-10-4-1-5-11-17/h1-15,20H,16,23H2/t20-/m0/s1 |
| inchikey | RUEGCJPKHXFJHE-FQEVSTJZSA-N |