Tethered Biphenyl boronate catalyst + CH2-CH2, Def2-TZVPP, G = -817.718367
DOI: 10.14469/hpc/12244 Metadata
Created: 2023-02-06 06:48
Last modified: 2025-02-15 10:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| biphenyl-+CH2CH2-react.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| biphenyl-+CH2CH2-react.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 25MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | 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 | -817.718367 |
| inchi | InChI=1S/C14H14B2O3/c17-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(18)19-15/h1-8,17-18H,9-10H2 |
| inchikey | IBDMWBIHIDOFEG-UHFFFAOYSA-N |