POCPOO NBO7
DOI: 10.14469/hpc/13926 Metadata
Created: 2024-03-18 14:42
Last modified: 2024-03-18 15:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| POCPOO.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| POCPOO.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 38MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 67MB | 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 | -1951.795143 |
| inchi | InChI=1S/C19H12Cl2O4/c20-13-5-9-15(10-6-13)22-19(23-16-11-7-14(21)8-12-16)24-17-3-1-2-4-18(17)25-19/h1-12H |
| inchikey | VFZAHWNEOHNKGS-UHFFFAOYSA-N |