PhICC + cyclopropylidene IRC
DOI: 10.14469/hpc/8468 Metadata
Created: 2021-07-17 16:08
Last modified: 2021-07-21 07:29
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 | 4MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 4MB | 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.C5H2/c7-6-4-2-1-3-5-6;1-2-5-3-4-5/h1-5H;3-4H |
inchi | InChI=1S/C8H6I.C3H2/c1-2-9-8-6-4-3-5-7-8;1-2-3-1/h3-7,9H;1-2H |
inchi | InChI=1S/C6H5I.C5H2/c7-6-4-2-1-3-5-6;1-2-5-3-4-5/h1-5H;3-4H |
inchikey | MTMDRPIZBHIKNU-UHFFFAOYSA-N |
inchikey | JVLXHCOAHCXJGK-UHFFFAOYSA-N |
inchikey | MTMDRPIZBHIKNU-UHFFFAOYSA-N |