Oxidation of PEVQAL, C-C zero-electron bond wB97XD/Def2-TZVPP dication geom opt
DOI: 10.14469/hpc/14644 Metadata
Created: 2024-10-08 07:21
Last modified: 2024-10-08 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| di-cation-opt.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| di-cation-opt.log | 73KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 112MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 9KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 167MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14642 | A carbon-carbon one-electron bond! Or a weak carbon-carbon interaction? |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C42H26/c1-5-13-33-27(9-1)17-18-28-10-2-6-14-34(28)40(33)37-25-23-31-21-22-32-24-26-38(42(37)39(31)32)41-35-15-7-3-11-29(35)19-20-30-12-4-8-16-36(30)41/h1-26H |
| inchikey | KFDWSXKKMSPDRV-UHFFFAOYSA-N |