2,6-iPr-Phenylmethoxylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -682.703257
DOI: 10.14469/hpc/11718 Metadata
Created: 2022-11-06 17:30
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 |
|---|---|---|---|
| Phenylmethoxyborate-3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| Phenylmethoxyborate-3.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10353 | Amidation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -682.703257 |
| inchi | InChI=1S/C13H21BO2/c1-9(2)11-7-6-8-12(10(3)4)13(11)14(15)16-5/h6-10,15H,1-5H3 |
| inchikey | NAVKKUQWWKHDEY-UHFFFAOYSA-N |