3,5 polar system nstates=150
DOI: 10.14469/hpc/1991 Metadata
Created: 2016-12-18 15:52
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 165KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 12MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | 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/C12H4N6/c13-1-5-6(2-14)8(4-16)9(7(5)3-15)10-11(17)12(10)18/h17-18H2 |
| inchi | InChI=1S/C12H5N6/c13-1-5-6(2-14)8(4-16)9(7(5)3-15)10-11(17)12(10)18/h9H,17-18H2 |
| inchikey | GVWHUPFGGGUEDP-UHFFFAOYSA-N |
| inchikey | QVSWYKZYVSOYBG-UHFFFAOYSA-N |