NH3 + CCIPh, 1,2-TS, Def2-SVPD/SCRF=DCM, G = -661.481807
DOI: 10.14469/hpc/7681 Metadata
Created: 2020-12-18 12:38
Last modified: 2020-12-18 14:31
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 | 622KB | 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 | -661.481807 |
| inchi | InChI=1S/C6H5.C2I.H3N/c1-2-4-6-5-3-1;1-2-3;/h1-5H;;1H3 |
| inchi | InChI=1S/C8H9IN/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9H,10H3 |
| inchi | InChI=1S/C6H5.C2I.H3N/c1-2-4-6-5-3-1;1-2-3;/h1-5H;;1H3 |
| inchikey | NIGXGLMYWZTLGD-UHFFFAOYSA-N |
| inchikey | KWOLGOHNBQODAR-UHFFFAOYSA-N |