Dithiomethoxyborate, B3LYP+GD3+BJ/Def2-SVPP, G = -1299.494985
DOI: 10.14469/hpc/11697 Metadata
Created: 2022-11-03 13:57
Last modified: 2022-11-07 16:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| dithiomethoxyborate.gjf | 980 | chemical/x-gaussian-input | Gaussian input file |
| dithiomethoxyborate.log | 377KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 670KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11700 | Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R' |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1299.494985 |
| inchi | InChI=1S/C2H7BS3/c1-5-3(4)6-2/h4H,1-2H3 |
| inchi | InChI=1S/C2H7BS3/c1-5-3(4)6(5)2/h4H,1-2H3 |
| inchi | InChI=1S/C2H7BS3/c1-5-3(4)6-2/h4H,1-2H3 |
| inchikey | LPTQUDCSWADKGT-UHFFFAOYSA-N |
| inchikey | IWXLZGFNJQTUIQ-UHFFFAOYSA-N |