TS7: Tethered Ph-B(OH)2, three boron + four benzylamine on B, + water, Def2-TZVPP, TS location, G = -3298.107705
DOI: 10.14469/hpc/12261 Metadata
Created: 2023-02-14 13:45
Last modified: 2025-02-15 10:11
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| trisphenyl-2-4-14.gjf | 8KB | chemical/x-gaussian-input | Gaussian input file |
| trisphenyl-2-4-14.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 445MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14989 | Catalytic amidation: Tethered experiments |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3298.107705 |
| inchi | InChI=1S/C41H40B3N2O5.2C7H9N.C7H5O2.H2O/c47-41(37-23-8-3-9-24-37,45-29-31-15-4-1-5-16-31)49-44(46-30-32-17-6-2-7-18-32)39-26-13-11-20-34(39)28-36-22-14-21-35-27-33-19-10-12-25-38(33)42(48)50-43(51-44)40(35)36;2*8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-26,48-49H,27-30,45-46H2;2*1-5H,6,8H2;1-5H;1H2/t41-;;;;/m0..../s1 |
| inchikey | OSKFESAJBDYSDQ-XDRUWZJZSA-N |