Hexaphenyldisilyl ether, 10, B3LYP+GD3BJ/Def2-TZVPP, G = -2044.592096
DOI: 10.14469/hpc/12487 Metadata
Created: 2023-04-19 07:24
Last modified: 2023-04-19 10:55
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| hexaphenybisilanol.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| hexaphenybisilanol.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 113MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 9KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 187MB | chemical/x-rawbinaryarray | Raw Binary Array File |
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 | -2044.592096 |
| inchi | InChI=1S/C36H30OSi2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H |
| inchikey | IVZTVZJLMIHPEY-UHFFFAOYSA-N |