triphenylsilanol in toluene + phenylacetate, 7,wB97XDJ/Def2-TZVPP, G =-1443.752531
DOI: 10.14469/hpc/12518 Metadata
Created: 2023-04-30 14:30
Last modified: 2023-05-23 13:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| triphenylsilanol+phenylacetate.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| triphenylsilanol+phenylacetate.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 61MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 7KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 102MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| temp=383.85.log | 288KB | chemical/x-gaussian-log | temp=383.85 |
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 | -1443.752531 |
| inchi | InChI=1S/C26H22O2Si/c27-26(21-22-13-5-1-6-14-22)28-29(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2 |
| inchikey | KKFXWUFMHIBIAN-UHFFFAOYSA-N |