tethered, 3B, 3N, adamantyl motif, Si Def2-TZVPP, Reactant, G = -942.459637
DOI: 10.14469/hpc/12285 Metadata
Created: 2023-02-17 14:50
Last modified: 2025-02-15 10:10
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| tethered-adamantyl-Si-reactant.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| tethered-adamantyl-Si-reactant.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14989 | Catalytic amidation: Tethered experiments |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -942.459637 |
| inchi | InChI=1S/C7H17B3O4Si/c1-15-5-2-8(11)13-10(4-7-15)14-9(12)3-6-15/h11-12H,2-7H2,1H3 |
| inchikey | FLRZASICBLOPFC-UHFFFAOYSA-N |