C-IMe + PhO radical, Cs TS Def2-TZVPPD 2-ve FC, E = -720.52071 G = -720.425177 DG = 22.0
DOI: 10.14469/hpc/7602 Metadata
Created: 2020-12-03 11:01
Last modified: 2020-12-04 05:20
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 | 425KB | 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 | -720.425177 |
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 |