C-IMe + PhO radical, Nosym, 1,1-TS Def2-TZVPPD G = -720.427999
DOI: 10.14469/hpc/7604 Metadata
Created: 2020-12-04 05:16
Last modified: 2020-12-04 06:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 437KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 21MB | 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 | -720.427999 |
| inchi | InChI=1S/C6H5O.C2I.CH3/c7-6-4-2-1-3-5-6;1-2-3;/h1-5H;;1H3 |
| inchi | InChI=1S/C6H5O.C3H4I/c7-6-4-2-1-3-5-6;1-3-4-2/h1-5H;4H,2H3 |
| inchi | InChI=1S/C6H5O.C2I.CH3/c7-6-4-2-1-3-5-6;1-2-3;/h1-5H;;1H3 |
| inchikey | DDVKTGBEHQUHEF-UHFFFAOYSA-N |
| inchikey | PZLDQWLTEMGGLB-UHFFFAOYSA-N |