WC TS as complex of 2 acid + amine + water, 2D Scan => TS G = -1243.806428
DOI: 10.14469/hpc/12419 Metadata
Created: 2023-03-27 08:25
Last modified: 2025-03-02 16:53
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| reactants-WC-10-11.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| reactants-WC-10-11.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| reactants-WC.fchk | 8MB | 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 | -1243.806428 |
| inchi | InChI=1S/C14H14NO.C7H5O2.2H2O/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;;/h1-10H,11,15H2;1-5H;2*1H2 |
| inchikey | QRUMMKGEMUAGBL-UHFFFAOYSA-N |