p-CN-Benzoic acid monomer G = -513.235754
DOI: 10.14469/hpc/15137 Metadata
Created: 2025-04-26 10:58
Last modified: 2025-05-03 07:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| benzoic-acid-CN-monomer.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| benzoic-acid-CN-monomer.log | 279KB | 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/14990 | Catalytic amidation: Reactants and Product |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -513.235754 |
| inchi | InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11) |
| inchikey | ADCUEPOHPCPMCE-UHFFFAOYSA-N |