TS7, Tethered Ad-Cy model reactant, Def2-TZVPP, G = -729.070380
DOI: 10.14469/hpc/12292 Metadata
Created: 2023-02-20 21:03
Last modified: 2025-02-15 10:11
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ad-cy-DFT-r.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| ad-cy-DFT-r.log | 955KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 22MB | 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 | -729.070380 |
| inchi | InChI=1S/C9H17B3O4/c13-10-4-1-7-8-2-5-11(14)16-12(15-10)6-3-9(7)8/h7-9,13-14H,1-6H2/t7-,8+,9- |
| inchikey | JUWVKVMWXNLWPH-AYMMMOKOSA-N |