o-Cl-phenylboroxine, with Benzylamine, diisopropylether, G = -2701.631608
DOI: 10.14469/hpc/13766 Metadata
Created: 2024-02-08 09:30
Last modified: 2024-02-14 12:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Procter2-3-3-2-3.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| Procter2-3-3-2-3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 82MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 7KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 142MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12218 | Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates – Mechanistic Insights and New Catalyst Development |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2701.631608 |
| inchi | InChI=1S/C25H21B3Cl3NO3/c29-23-15-7-4-12-20(23)26-33-27(21-13-5-8-16-24(21)30)35-28(34-26,22-14-6-9-17-25(22)31)32-18-19-10-2-1-3-11-19/h1-17H,18,32H2 |
| inchikey | QNMKNQDTWJPYAX-UHFFFAOYSA-N |