Triphenylsilaminium-carboxylate-salt, 8 wB97XD, G = -1809.843808
DOI: 10.14469/hpc/12541 Metadata
Created: 2023-05-08 15:46
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 |
|---|---|---|---|
| triphenylsilaminium-carboxylate-salt-8-5.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| triphenylsilaminium-carboxylate-salt-8-5.log | 831KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 111MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 192MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| temp=383.85.log | 482KB | 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 | -1809.843808 |
| inchi | InChI=1S/C26H25NSi.C8H8O2/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;9-8(10)6-7-4-2-1-3-5-7/h2-20,27H,21H2,1H3;1-5H,6H2,(H,9,10) |
| inchikey | TWTIBENBZGVYQK-UHFFFAOYSA-N |