Dimethoxylphenylborate, => new pinned back design! G = -681.530900
DOI: 10.14469/hpc/11729 Metadata
Created: 2022-11-07 14:24
Last modified: 2022-11-07 16:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Dimethoxyphenylborate.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| Dimethoxyphenylborate.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | 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 | -681.530900 |
| inchi | InChI=1S/C13H19BO2/c1-9(2)10-7-6-8-11-12(10)14(15-5)16-13(11,3)4/h6-9H,1-5H3 |
| inchikey | ACKYVWYEHYTNME-UHFFFAOYSA-N |