PILTOU NBO7
DOI: 10.14469/hpc/13725 Metadata
Created: 2024-02-03 15:43
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 |
|---|---|---|---|
| PILTOU.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| PILTOU.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 | -805.295143 |
| inchi | InChI=1S/C13H16O4/c1-11(2)12(3,4)17-13(16-11)14-9-7-5-6-8-10(9)15-13/h5-8H,1-4H3 |
| inchikey | DIOUQXKWOGRMOI-UHFFFAOYSA-N |