GINLOF NBO7
DOI: 10.14469/hpc/13917 Metadata
Created: 2024-03-12 08:16
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 |
|---|---|---|---|
| GINLOF.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| GINLOF.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 21MB | 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 | -804.102111 |
| inchi | InChI=1S/C13H14O4/c1-2-6-11-10(5-1)15-13(16-11)14-9-12(17-13)7-3-4-8-12/h1-2,5-6H,3-4,7-9H2 |
| inchikey | UEMICZPJMXKTNN-UHFFFAOYSA-N |