IMe7 NBO
DOI: 10.14469/hpc/3251 Metadata
Created: 2017-11-12 07:19
Last modified: 2019-02-05 16:48
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 | 271KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 4MB | 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/3252 | VSEPR Theory: Octet-busting or not with trimethyl chlorine, ClMe3. |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/CH3I.6CH3/c1-2;;;;;;/h1H3;6*1H3 |
inchi | InChI=1S/C7H21I/c1-8(2,3,4,5,6)7/h1-7H3 |
inchi | InChI=1S/CH3I.6CH3/c1-2;;;;;;/h1H3;6*1H3 |
inchikey | JZQVPUPZPXLFLO-UHFFFAOYSA-N |
inchikey | BOHLYPFLDPKUPG-UHFFFAOYSA-N |
inchikey | JZQVPUPZPXLFLO-UHFFFAOYSA-N |