Triphenylsilanol + HCl, Temp=383.85 G = -1521.392769 ==>-2,271.483961
DOI: 10.14469/hpc/14322 Metadata
Created: 2024-06-08 11:36
Last modified: 2024-06-09 16:07
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| triphenylsilanol-HCl-4.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| triphenylsilanol-HCl-4.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 34MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 58MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/344 | braddock |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1521.392769 |
| inchi | InChI=1S/C18H16OSi.ClH/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;1H |
| inchi | InChI=1S/C18H17ClOSi/c19-22-20-21(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H |
| inchi | InChI=1S/C18H16OSi.ClH/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;1H |
| inchikey | OYPBXTVZVYBUJX-UHFFFAOYSA-N |
| inchikey | JSRALCDXFBHTLD-UHFFFAOYSA-N |