BromoBenzamide, wB97XD/Def2-TZVPP SCRF=DCM, G = -2974.467564, Sum = -5,783.01754
DOI: 10.14469/hpc/14931 Metadata
Created: 2025-02-04 15:40
Last modified: 2025-02-04 16:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| bromobenzamide.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| bromobenzamide.log | 442KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/344 | braddock |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2974.467564 |
| inchi | InChI=1S/C7H6BrNO/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,(H,9,10) |
| inchikey | FLYWSBDBTKARFZ-UHFFFAOYSA-N |