Species 4 (triphenylsilanol) + amide 3a as 5-coordinate complex as Acetate anion complex in water, Temp=383.85 (G = -2039.771936) G = -2039.803472 DG = 19.8
DOI: 10.14469/hpc/14355 Metadata
Created: 2024-06-19 16:54
Last modified: 2024-06-19 18:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| triphenylsilanol+amide-HCl-6-2-3-4-5-4-4-3.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| triphenylsilanol+amide-HCl-6-2-3-4-5-4-4-3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 137MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 234MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/344 | braddock |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/14331 | TS |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2039.803472 |
| inchi | InChI=1S/C18H16OSi.C16H17NO.C2H4O2/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14;1-2(3)4/h1-15,19H;2-10H,11-12H2,1H3,(H,17,18);1H3,(H,3,4) |
| inchikey | MAWUTDDGOHGRRW-UHFFFAOYSA-N |