Procter 2, o-Cl-phenyl, with 2-aminopyridine, wB97XD/aug-cc-pvdz Chloroform NMR
DOI: 10.14469/hpc/13840 Metadata
Created: 2024-02-16 07:03
Last modified: 2025-02-08 12:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Procter2-3-2-3-6-2.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| Procter2-3-2-3-6-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 60MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 7KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 92MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14634 | Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates. Computational data |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2677.420847 |
| inchi | InChI=1S/C23H18B3Cl3N2O3/c27-20-12-4-1-9-17(20)24-32-25(18-10-2-5-13-21(18)28)34-26(33-24,19-11-3-6-14-22(19)29)31-16-8-7-15-23(31)30/h1-16H,30H2 |
| inchikey | FBSXPBDVOSORDF-UHFFFAOYSA-N |