TS7: o-Cl-Ph-B(OH)2, three boron + four benzylamine on B, + water, rotamer -4597.6401, Def2-TZVPP, TS G = -4600.826958, Key
DOI: 10.14469/hpc/12212 Metadata
Created: 2023-01-23 12:19
Last modified: 2025-03-02 16:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 3B4A.gjf | 8KB | chemical/x-gaussian-input | Gaussian input file |
| 3B4A.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| 3B4A.cml | 0 | chemical/x-cml | CML file |
| 3B4A.fchk | 451MB | chemical/x-gaussian-checkpoint | Gaussian checkpoint file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C25H23B3Cl3NO4.C14H14NO.2C7H9N.C7H5O2.H2O/c29-23-15-7-4-12-20(23)26(33)35-27(21-13-5-8-16-24(21)30)36-28(34,22-14-6-9-17-25(22)31)32-18-19-10-2-1-3-11-19;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;2*8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-17,33-34H,18,32H2;1-10H,11,15H2;2*1-5H,6,8H2;1-5H;1H2 |
| inchikey | LLMHMAQBGNPUMP-UHFFFAOYSA-N |