Benzoic acid dimer. B3LYP+GD3+BJ/TZVPP G = -841.901916/-841.898900 (-420.950958 per monomer )
DOI: 10.14469/hpc/12078 Metadata
Created: 2022-12-21 14:11
Last modified: 2025-05-02 15:27
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation. At 1M concentration (24.4 atm) DG = -841.898900 or 1.8926 kcal/mol lower)
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| benzoic-acid-dimer.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| benzoic-acid-dimer.log | 690KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint1.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14990 | Catalytic amidation: Reactants and Product |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/15177 | Isolated monomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -841.901916 |
| inchi | InChI=1S/2C7H6O2/c2*8-7(9)6-4-2-1-3-5-6/h2*1-5H,(H,8,9) |
| inchi | InChI=1S/C14H12O4/c1-3-7-11(8-4-1)13-15-19-17-14(18-20-16-13)12-9-5-2-6-10-12/h1-10H |
| inchi | InChI=1S/2C7H6O2/c2*8-7(9)6-4-2-1-3-5-6/h2*1-5H,(H,8,9) |
| inchikey | AHHRXYTUSBYPBT-UHFFFAOYSA-N |
| inchikey | WXBLLCUINBKULX-UHFFFAOYSA-N |