Amidation reactant as partially separated complex of benzoic acid dimer + benzylamine + water (G=-1245.281239 for reactant complex)
DOI: 10.14469/hpc/12432 Metadata
Created: 2023-03-31 11:27
Last modified: 2025-03-02 16:56
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| OB-R-9.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| OB-R-9.log | 498KB | chemical/x-gaussian-log | Gaussian log file |
| reactants-WC.fchk | 55MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1245.305875 |
| inchi | InChI=1S/C7H9N.2C7H6O2.H2O/c8-6-7-4-2-1-3-5-7;2*8-7(9)6-4-2-1-3-5-6;/h1-5H,6,8H2;2*1-5H,(H,8,9);1H2 |
| inchikey | IVTRBZNDXUDLPO-UHFFFAOYSA-N |