YUYDOL
DOI: 10.14469/hpc/2590 Metadata
Created: 2017-05-26 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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 960KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 47MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 1MB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,21H,1H3 |
| inchikey | RQXOFXLOCFFCAH-UHFFFAOYSA-N |