Hexaphenyldisilyl ether, 10, wB97XD//Def2-TZVPP, C2-symmetry, G = -2043.844066
DOI: 10.14469/hpc/12515 Metadata
Created: 2023-04-28 23:52
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 |
|---|---|---|---|
| hexaphenybisilanol-3.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| hexaphenybisilanol-3.log | 1MB | 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 |
| temp=383.85.log | 486KB | 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 | -2043.844066 |
| 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 |