Oxidation of PEVQAL, C-C one-electron bond, p-NH2, wB97XD/Def2-TZVPP
DOI: 10.14469/hpc/14639 Metadata
Created: 2024-10-07 19:59
Last modified: 2024-10-08 07:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| radical-cation-pNH2.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| radical-cation-pNH2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 224MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 10KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 335MB | 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 |
|---|---|
| Gibbs_Energy | -1836.820883 |
| inchi | InChI=1S/C42H30N4/c43-29-9-15-33-25(19-29)3-4-26-20-30(44)10-16-34(26)40(33)37-13-7-23-1-2-24-8-14-38(42(37)39(23)24)41-35-17-11-31(45)21-27(35)5-6-28-22-32(46)12-18-36(28)41/h1-22H,43-46H2 |
| inchikey | VLPALFKUEGTDMU-UHFFFAOYSA-N |