11B. COQGAR, 3.7 ppm (+2 = 5.7)
DOI: 10.14469/hpc/3200 Metadata
Created: 2017-10-23 14:27
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 | 52MB | 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/C26H22BNO2/c29-25-26(21-13-5-1-6-14-21,22-15-7-2-8-16-22)28-27(30-25,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,28H2 |
| inchikey | CVTIHVKFDJUDKR-UHFFFAOYSA-N |