F(-) + CCIPh, wB97XD/Def2-SVPD, SCRF=dichloromethane, IRC
DOI: 10.14469/hpc/7658 Metadata
Created: 2020-12-14 06:35
Last modified: 2020-12-15 20:20
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 | 2MB | 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 |
---|---|
inchi | InChI=1S/C6H5I.C2F/c7-6-4-2-1-3-5-6;1-2-3/h1-5H; |
inchikey | IDJYGLCVQLUFTH-UHFFFAOYSA-N |