ArB(OH)2-trimer+2benzylamine, cyclic, cis, Def2-TZVPP, G = -3028.601758 ( reactant -3,028.599598) DG = -1.36 wrt reactants
DOI: 10.14469/hpc/12365 Metadata
Created: 2023-03-12 11:53
Last modified: 2025-03-26 12:27
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| cyclic-trimer-cis-2-13.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| cyclic-trimer-cis-2-13.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 132MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 10KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14988 | Catalytic amidation: Thermodynamics of boroxine formation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3028.601758 |
| inchi | InChI=1S/C32H30B3Cl3N2O3/c36-30-20-10-7-17-27(30)33-41-34(28-18-8-11-21-31(28)37,39-23-25-13-3-1-4-14-25)43-35(42-33,29-19-9-12-22-32(29)38)40-24-26-15-5-2-6-16-26/h1-22H,23-24,39-40H2 |
| inchikey | TUHZLHJIAWNTAA-UHFFFAOYSA-N |