GISSAD NBO7
DOI: 10.14469/hpc/13916 Metadata
Created: 2024-03-12 08:15
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 |
|---|---|---|---|
| GISSAD.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| GISSAD.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 23MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 41MB | 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 | -842.191133 |
| inchi | InChI=1S/C14H14O4/c1-2-4-11-10(3-1)15-14(16-11)17-12-8-5-6-9(7-8)13(12)18-14/h1-4,8-9,12-13H,5-7H2/t8-,9+,12+,13- |
| inchikey | DZNMPNNFLDCPJC-JDNZLRHBSA-N |