TI7: o-Cl-Ph-(OH)2 two boron G = -2788.768493 + second benzylamine on B, G = -3115.355167 => -3076.104530
DOI: 10.14469/hpc/11988 Metadata
Created: 2022-12-05 17:06
Last modified: 2025-03-03 04:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-5-4-10-8-2-3-4.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-5-4-10-8-2-3-4.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 29MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 12KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3076.104530 |
| inchi | InChI=1S/C33H32B2Cl2N2O4.C7H6O2/c36-31-22-12-10-20-29(31)34(39-25-27-16-6-2-7-17-27)41-33(28-18-8-3-9-19-28,38-24-26-14-4-1-5-15-26)42-35(40,43-34)30-21-11-13-23-32(30)37;8-7(9)6-4-2-1-3-5-6/h1-23,40H,24-25,38-39H2;1-5H,(H,8,9)/t33-;/m1./s1 |
| inchikey | XRVHRUIARUKNOV-MGDILKBHSA-N |