Benzoic acid B3LYP+GD3+BJ/TZVPP monomer G = -420.948637 (-420.950958 for dimer, + 2.91 higher than dimer)
DOI: 10.14469/hpc/15177 Metadata
Created: 2025-05-02 15:25
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-monomer.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| benzoic-acid-monomer.log | 261KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | 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 | -420.948637 |
| inchi | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) |
| inchikey | WPYMKLBDIGXBTP-UHFFFAOYSA-N |