Tethered Biphenyl boronate catalyst + CH2, no symmetry G = -778.414292
DOI: 10.14469/hpc/12214 Metadata
Created: 2023-01-26 12:45
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-+CH2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| biphenyl-+CH2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 41MB | 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 | -778.414292 |
| inchi | InChI=1S/C13H12B2O3/c16-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15(17)18-14/h1-8,16-17H,9H2 |
| inchikey | DODFHTYTCXQXFD-UHFFFAOYSA-N |