tethered, 2B (CH2)5, Def2-TZVPP, reactant, G = -473.457956
DOI: 10.14469/hpc/12303 Metadata
Created: 2023-02-23 15:45
Last modified: 2025-02-15 10:13
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| (CH2)5-reactant.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| (CH2)5-reactant.log | 532KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 9MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | 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 | -473.457956 |
| inchi | InChI=1S/C5H12B2O3/c8-6-4-2-1-3-5-7(9)10-6/h8-9H,1-5H2 |
| inchikey | ZLMYUHXNDVQSJC-UHFFFAOYSA-N |