tethered Biphenyl boronate catalyst + CH2-CH2, Def2-TZVPP, TS G = -2640.433294
DOI: 10.14469/hpc/12262 Metadata
Created: 2023-02-14 14:36
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 |
|---|---|---|---|
| biphenyl-+CH2CH2-alt-0.62164-2-9.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| biphenyl-+CH2CH2-alt-0.62164-2-9.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 |
| rawbinaryarray.baf | 473MB | 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 | -2640.433294 |
| inchi | InChI=1S/C35H37B2N2O4.C7H9N.C7H5O2.H2O/c40-35(32-20-8-3-9-21-32,38-26-28-14-4-1-5-15-28)42-36-33-22-12-10-18-30(33)24-25-31-19-11-13-23-34(31)37(41,43-36)39-27-29-16-6-2-7-17-29;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-23,41-42H,24-27,38-39H2;1-5H,6,8H2;1-5H;1H2/t35-;;;/m0.../s1 |
| inchikey | RYJCNLGKGZLIKE-BQNGKSNWSA-N |