Species 4 (triphenylsilanol) + amide 3a as 5-coordinate complex as HCl complex, G = -2271.451669 Temp=383.85 DG = +20.2
DOI: 10.14469/hpc/14324 Metadata
Created: 2024-06-08 17:05
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+amide-HCl-6-2.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| triphenylsilanol+amide-HCl-6-2.log | 879KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 119MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 201MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/344 | braddock |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2271.451669 |
| inchi | InChI=1S/C34H32NOSi.Cl.H2O/c1-28-22-24-30(25-23-28)27-35-34(26-29-14-6-2-7-15-29)36-37(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33;;/h2-25,35H,26-27H2,1H3;;1H2 |
| inchikey | PZMYBXRUZHRUEZ-UHFFFAOYSA-N |