ArB(OH)2-cyclic, 3B4A, Def2-TZVPP, B-N-B replacing B-O-B, G = -4447.862532 (Cf G = -4197.420062, DG = 26.9) (Reactants -4,447.953871) DG = 57.3
DOI: 10.14469/hpc/15098 Metadata
Created: 2025-04-12 07:05
Last modified: 2025-04-12 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| BNB1-5-5-3.gjf | 8KB | chemical/x-gaussian-input | Gaussian input file |
| BNB1-5-5-3.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 419MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15007 | Catalytic amidation: three boron + four amine |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -4447.862532 |
| inchi | InChI=1S/C39H37B3Cl3N3O2.C14H14NO.C7H6O2.HO/c43-37-25-13-10-22-34(37)40(46-28-31-16-4-1-5-17-31)49-42(36-24-12-15-27-39(36)45,48-30-33-20-8-3-9-21-33)50-41(35-23-11-14-26-38(35)44)47-29-32-18-6-2-7-19-32;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;/h1-27,46-47H,28-30,48H2;1-10H,11,15H2;1-5H,(H,8,9);1H |
| inchikey | VKFCGWPVZINSKT-UHFFFAOYSA-N |