TS7: Tethered Biphenyl boronate catalyst, 2B 3 amine, + water, Def2-TZVPP, TS location KEY G = -2561.826811
DOI: 10.14469/hpc/12224 Metadata
Created: 2023-01-29 16:00
Last modified: 2025-02-15 10:08
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| biphenyl-TS7-17-14-11-6-2-2.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| biphenyl-TS7-17-14-11-6-2-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 259MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 436MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14989 | Catalytic amidation: Tethered experiments |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2561.826811 |
| inchi | InChI=1S/C33H33B2N2O4.C7H9N.C7H5O2.H2O/c38-33(28-18-8-3-9-19-28,36-24-26-14-4-1-5-15-26)40-35(37-25-27-16-6-2-7-17-27)32-23-13-11-21-30(32)29-20-10-12-22-31(29)34(39)41-35;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-23,39-40H,24-25,36-37H2;1-5H,6,8H2;1-5H;1H2/t33-;;;/m0.../s1 |
| inchikey | WYKVVKNFXFRQNH-DTRMLQRISA-N |