Tethered Biphenyl boronate catalyst + CH2-CH2, Def2-TZVPP, TS, 2-ve frequencies G = -2640.430731
DOI: 10.14469/hpc/12310 Metadata
Created: 2023-02-25 07:49
Last modified: 2025-02-15 10:13
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| biphenyl-+CH2CH2-alt-0.62164-2-4.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| biphenyl-+CH2CH2-alt-0.62164-2-4.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 284MB | 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 | -2640.430731 |
| inchi | InChI=1S/C14H14B2O3.C14H14NO.2C7H9N.C7H5O2.H2O/c17-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(18)19-15;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;2*8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-8,17-18H,9-10H2;1-10H,11,15H2;2*1-5H,6,8H2;1-5H;1H2 |
| inchikey | DYYRGGZKSUEMOW-UHFFFAOYSA-N |