Triphenylsilamine, species 9, wB97XD/Def2-TZVPP, G = -1350.310640
DOI: 10.14469/hpc/12512 Metadata
Created: 2023-04-28 12:54
Last modified: 2023-04-28 13:03
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| triphenylsilamine-9-4-4.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| triphenylsilamine-9-4-4.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 62MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 7KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12480 | On the Use of Triarylsilanols as Catalysts for Direct Amidation of Carboxylic Acids |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1349.786374 |
| inchi | InChI=1S/C26H25NSi/c1-22-17-19-23(20-18-22)21-27-28(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,27H,21H2,1H3 |
| inchikey | WZMGAWVCFCUZJC-UHFFFAOYSA-N |