ArB(OH)2-cyclic-boroxine-trimer+benzoic+amine Def2-TZVPP, DG = 26.9 => wB97XD G = -4196.109988 (Reactants -4,196.158255) DG =30.2
DOI: 10.14469/hpc/15077 Metadata
Created: 2025-03-25 15:25
Last modified: 2025-03-25 16:00
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+wB97XD-12.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| cyclic-trimer+benzoic+amine+wB97XD-12.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 340MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 570MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15017 | Catalytic amidation: Three boron + three amine, cyclic boroxine catalyst |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -4196.109988 |
| inchi | InChI=1S/C32H30B3Cl3N2O3.C14H14NO.C7H5O2.H2O/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;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-22H,23-24,39-40H2;1-10H,11,15H2;1-5H;1H2 |
| inchikey | RFXFANNJHJIESE-UHFFFAOYSA-N |