BODGEG NBO7
DOI: 10.14469/hpc/13729 Metadata
Created: 2024-02-04 08:09
Last modified: 2024-03-18 14:41
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| BODGEG-5.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| BODGEG-5.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 43MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 75MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13925 | Detecting anomeric effects in tetrahedral carbon bearing four oxygen substituents. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2861.503209 |
| inchi | InChI=1S/C8H16N8O8.Ni/c9-3-1-4(10)14-22-8(19,20)24-16-6(12)2-5(11)15-23-7(17,18)21-13-3;/h17-20H,1-2,9-12H2;/q-4;+4 |
| inchikey | WRDRFYRRWKMOBP-UHFFFAOYSA-N |