Procter 2, o-Cl-phenyl, with 4-aminopyridine, di-isopropyl ether, G = -2678.402923
DOI: 10.14469/hpc/13845 Metadata
Created: 2024-02-16 09:24
Last modified: 2024-02-16 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Procter2-3-2-3-6-6-3.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| Procter2-3-2-3-6-6-3.log | 490KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 73MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 125MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12218 | Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates – Mechanistic Insights and New Catalyst Development |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2678.402923 |
| inchi | InChI=1S/C23H18B3Cl3N2O3/c27-21-10-4-1-7-18(21)24-32-25(19-8-2-5-11-22(19)28)34-26(33-24,20-9-3-6-12-23(20)29)31-15-13-17(30)14-16-31/h1-16H,30H2 |
| inchikey | HFZLTPHTLPDOQD-UHFFFAOYSA-N |