PhICC+CCIPh-1,2 G = -1210.034333 guess(mix)
DOI: 10.14469/hpc/7674 Metadata
Created: 2020-12-17 12:27
Last modified: 2020-12-18 14:31
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 | 100KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 14MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 3KB | 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/2C6H5.2C2I/c2*1-2-4-6-5-3-1;2*1-2-3/h2*1-5H;; |
inchi | InChI=1S/2C8H6I/c2*1-2-9-8-6-4-3-5-7-8/h2*3-7,9H |
inchi | InChI=1S/2C6H5.2C2I/c2*1-2-4-6-5-3-1;2*1-2-3/h2*1-5H;; |
inchikey | WUJJGOQJVLJSFK-UHFFFAOYSA-N |
inchikey | GZJIHWDQOYLHES-UHFFFAOYSA-N |
inchikey | WUJJGOQJVLJSFK-UHFFFAOYSA-N |