TS4, o-Cl-Ph-B two boron new TS G = -2788.736097
DOI: 10.14469/hpc/11777 Metadata
Created: 2022-11-11 07:54
Last modified: 2022-11-15 16:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TS5.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| TS5.log | 918KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 34MB | chemical/x-rawbinaryarray | Raw Binary Array File |
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 | -2788.736097 |
| inchi | InChI=1S/C14H14NO.C13H11B2Cl2O3.C7H6O2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;1-19-15(11-7-3-5-9-13(11)17)20-14(18)10-6-2-4-8-12(10)16;8-7(9)6-4-2-1-3-5-6/h1-10H,11,15H2;2-9H,1H3;1-5H,(H,8,9) |
| inchikey | AUNKFGWODVWMTG-UHFFFAOYSA-N |