o-Cl-Phenylmethoxylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -906.622165
DOI: 10.14469/hpc/11695 Metadata
Created: 2022-11-03 12:24
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 |
|---|---|---|---|
| Phenylmethoxyborate.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Phenylmethoxyborate.log | 469KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10353 | Amidation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -906.622165 |
| inchi | InChI=1S/C7H8BClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,10H,1H3 |
| inchikey | BLDJGTCPZUPCGB-UHFFFAOYSA-N |