triphenylsilanol in toluene, 4, wB97XD/Def2-TZVPP, G = -1060.136607
DOI: 10.14469/hpc/12514 Metadata
Created: 2023-04-28 13:02
Last modified: 2023-05-25 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| triphenylsilanol-2-8.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| triphenylsilanol-2-8.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 30MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| 384.log | 175KB | chemical/x-gaussian-log | Temp=383.82 |
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 | -1060.136607 |
| inchi | InChI=1S/C18H16OSi/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H |
| inchikey | NLSXASIDNWDYMI-UHFFFAOYSA-N |