ArB(OH)2-cyclic-trimer+benzoic+amine-ts, => MeO-p-benzoate C-O 1.8413 G = -4426.524384 DG = 28.1
DOI: 10.14469/hpc/15134 Metadata
Created: 2025-04-24 20:17
Last modified: 2025-05-14 13:58
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| OMe-benzoate-2-6-4.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| OMe-benzoate-2-6-4.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 384MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 645MB | 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 | -4426.524384 |
| inchi | InChI=1S/C32H30B3Cl3N2O3.C15H16NO2.C8H7O3.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;1-18-14-9-7-13(8-10-14)15(17)16-11-12-5-3-2-4-6-12;1-11-7-4-2-6(3-5-7)8(9)10;/h1-22H,23-24,39-40H2;2-10H,11,16H2,1H3;2-5H,1H3;1H2 |
| inchikey | GZDIJCVHWFGWMP-UHFFFAOYSA-N |