5,7 polar system
DOI: 10.14469/hpc/1988 Metadata
Created: 2016-12-18 07:10
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 | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 30MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C13H10N8/c14-1-4-5(2-15)7-8(6(4)3-16)10(18)12(20)13(21)11(19)9(7)17/h17-21H2 |
| inchi | InChI=1S/C13H11N8/c14-1-4-5(2-15)7-8(6(4)3-16)10(18)12(20)13(21)11(19)9(7)17/h7H,17-21H2 |
| inchikey | ACIGUVGFZFCONB-UHFFFAOYSA-N |
| inchikey | VXNHWQDYFFACJE-UHFFFAOYSA-N |