AHEYAO NBO7
DOI: 10.14469/hpc/13726 Metadata
Created: 2024-02-03 16:42
Last modified: 2024-03-18 14:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| AHEYAO.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| AHEYAO.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 34MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 58MB | 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 | -1032.623683 |
| inchi | InChI=1S/C19H14O4/c1-3-9-15(10-4-1)20-19(21-16-11-5-2-6-12-16)22-17-13-7-8-14-18(17)23-19/h1-14H |
| inchikey | WUYMVAZEXUQSTJ-UHFFFAOYSA-N |