WENBOG, B3LYP+GD3+BJ/Def2-QZVPP, RSi-O = 2.578
DOI: 10.14469/hpc/12587 Metadata
Created: 2023-05-26 15:09
Last modified: 2023-05-30 09:39
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| WENBOG.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| WENBOG.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 113MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 168MB | 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 |
|---|---|
| inchi | InChI=1S/C14H19NO3Si/c1-19(2,11-15-10-6-9-13(15)16)18-14(17)12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3 |
| inchikey | ZOERCCBYLUGOQP-UHFFFAOYSA-N |