SeMe6 wfn
DOI: 10.14469/hpc/3219 Metadata
Created: 2017-11-06 07:39
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 3KB | application/xml | Optimised geometry |
wavefunction.wfn | 319KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
SeMe6_elf.gjf | 4KB | chemical/x-gaussian-input | ELF analysis based on the WFN file |
Se.sum | 272KB | application/octet-stream | QTAIM analysis |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C2H6Se.4CH3/c1-3-2;;;;/h1-2H3;4*1H3 |
inchi | InChI=1S/C6H18Se/c1-7(2,3,4,5)6/h1-6H3 |
inchi | InChI=1S/C2H6Se.4CH3/c1-3-2;;;;/h1-2H3;4*1H3 |
inchikey | XHGSOIXSWMHVSE-UHFFFAOYSA-N |
inchikey | IQKCLLBNNAFQLZ-UHFFFAOYSA-N |
inchikey | XHGSOIXSWMHVSE-UHFFFAOYSA-N |