TS7: o-Cl-Ph-B two boron + three benzylamine on B + extra water rotamer 10 (pi-facial h-bond) - Def2-TZVPP G = -3482.311705 (-3482.320045)
DOI: 10.14469/hpc/12247 Metadata
Created: 2023-02-07 08:21
Last modified: 2025-03-02 16:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| rotamer10-7-9-2-13.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| rotamer10-7-9-2-13.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 276MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3482.311705 |
| inchi | InChI=1S/C26H24B2Cl2NO4.2C7H9N.C7H5O2.H2O/c29-24-17-9-7-15-22(24)27(33)35-28(23-16-8-10-18-25(23)30)34-26(32,21-13-5-2-6-14-21)31-19-20-11-3-1-4-12-20;2*8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-18,33-34H,19,31H2;2*1-5H,6,8H2;1-5H;1H2/t26-;;;;/m0..../s1 |
| inchikey | XXDYEVKVEASFEH-UFEULDPMSA-N |