Pentafluorophenyl-I, Def2-SVPD, SCRF=DCM G = -1024.837486
DOI: 10.14469/hpc/7737 Metadata
Created: 2020-12-30 11:52
Last modified: 2020-12-31 10:50
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 233KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | 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 | -1024.837486 |
inchi | InChI=1S/C6F5I/c7-1-2(8)4(10)6(12)5(11)3(1)9 |
inchikey | OPYHNLNYCRZOGY-UHFFFAOYSA-N |