TS C=O cleavage: two boron + two amine Def2-TZVPP G = -3155.355513 (Reactants -3,231.883374) DG = 36.0
DOI: 10.14469/hpc/12300 Metadata
Created: 2023-02-22 10:50
Last modified: 2025-03-01 16:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 2B2A-6-2.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| 2B2A-6-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 202MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14982 | Catalytic amidation: Two boron + two amine |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3155.355513 |
| inchi | InChI=1S/C33H33B2Cl2N2O4.C7H5O2.H2O/c36-31-22-12-10-20-29(31)34(41)43-35(30-21-11-13-23-32(30)37,39-25-27-16-6-2-7-17-27)42-33(40,28-18-8-3-9-19-28)38-24-26-14-4-1-5-15-26;8-7(9)6-4-2-1-3-5-6;/h1-23,41-42H,24-25,38-39H2;1-5H;1H2/t33-;;/m0../s1 |
| inchikey | RNARTVVXQDBAJA-NYPSMHOZSA-N |