ArB(OH)2-cyclic trimer+2benzylamine, cis, complex with benzoic acid + benzylamine, Def2-TZVPP, G = -3776.502025 (Reactants -3,776.511936) DG = +6.2
DOI: 10.14469/hpc/12398 Metadata
Created: 2023-03-19 17:20
Last modified: 2025-02-15 16:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| cyclic-trimer+benzoic+amine-ts-2-3-4-2-2.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| cyclic-trimer+benzoic+amine-ts-2-3-4-2-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 260MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | 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 | -3776.502025 |
| inchi | InChI=1S/C32H30B3Cl3N2O3.C7H9N.C7H6O2/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;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-22H,23-24,39-40H2;1-5H,6,8H2;1-5H,(H,8,9) |
| inchikey | VAYVDVPMJPWPEH-UHFFFAOYSA-N |