PhB(OH)2-acyclic- 3A2B with no o-Cl G = -2486.562258 (Reactants -2,486.622226 ) (Cf DG = 30.65 with o-Cl) DG = 37.63, DDG = +6.98
DOI: 10.14469/hpc/15101 Metadata
Created: 2025-04-14 06:41
Last modified: 2025-04-15 12:53
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| B2N3-alt-2-8.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| B2N3-alt-2-8.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 252MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 427MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14983 | Catalytic amidation: two boron + three amine |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2486.562258 |
| inchi | InChI=1S/C26H30B2N2O3.C14H14NO.C7H5O2/c31-27(25-17-9-3-10-18-25,29-21-23-13-5-1-6-14-23)33-28(32,26-19-11-4-12-20-26)30-22-24-15-7-2-8-16-24;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h1-20,31-32H,21-22,29-30H2;1-10H,11,15H2;1-5H |
| inchikey | OEUIXQIYTDSXSJ-UHFFFAOYSA-N |