4-(trifluoromethyl)phenyl- acetylene
DOI: 10.14469/hpc/9824 Metadata
Created: 2021-10-26 10:05
Last modified: 2022-05-21 09:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| input.log | 510KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | 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 | -645.239054 |
| inchi | InChI=1S/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H |
| inchikey | XTKBMZQCDBHHKY-UHFFFAOYSA-N |