diphenyl(trifluoromethyl)phosphine oxide
DOI: 10.14469/hpc/9768 Metadata
Created: 2021-10-25 15:26
Last modified: 2022-05-21 09:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| input.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 17MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9649 | 3.3 - Supertesting set 19F NMR |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1217.206859 |
| inchi | InChI=1S/C13H10F3OP/c14-13(15,16)18(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H |
| inchikey | KHBDERJIVXMVKW-UHFFFAOYSA-N |