NH3 + CCIPh, Reactant, Def2-SVPD/SCRF=DCM G = -661.515175
DOI: 10.14469/hpc/7682 Metadata
Created: 2020-12-18 17:55
Last modified: 2020-12-19 20:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 116KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -661.515175 |
| inchi | InChI=1S/C6H5.C2I.H3N/c1-2-4-6-5-3-1;1-2-3;/h1-5H;;1H3 |
| inchi | InChI=1S/C8H6I.H3N/c1-2-9-8-6-4-3-5-7-8;/h3-7,9H;1H3 |
| inchi | InChI=1S/C6H5.C2I.H3N/c1-2-4-6-5-3-1;1-2-3;/h1-5H;;1H3 |
| inchikey | REZOEEDRYXDRJW-UHFFFAOYSA-N |
| inchikey | KWOLGOHNBQODAR-UHFFFAOYSA-N |