TS C-O cleavage, one boron, two amine, G = -2363.793639 (Reactants -2,363.854025) DG = 37.9
DOI: 10.14469/hpc/12251 Metadata
Created: 2023-02-07 20:40
Last modified: 2025-02-14 19:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-2-2.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-2-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-2.fchk | 144MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 241MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14981 | Catalytic amidation : One boron, two amine |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2363.793639 |
| inchi | InChI=1S/C27H29BClN2O3.C7H5O2.H2O/c29-26-19-11-10-18-25(26)28(33,31-21-23-14-6-2-7-15-23)34-27(32,24-16-8-3-9-17-24)30-20-22-12-4-1-5-13-22;8-7(9)6-4-2-1-3-5-6;/h1-19,33-34H,20-21,30-31H2;1-5H;1H2/t27-;;/m0../s1 |
| inchikey | VXPBFORSJZJCRM-LPCSYZHESA-N |