XEVJIR, CH...O short interaction B3LYP+GD3BJ packed WFN
DOI: 10.14469/hpc/5944 Metadata
Created: 2019-07-20 07:31
Last modified: 2019-07-20 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 8KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 146KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 559MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 17KB | application/xml | Optimised geometry |
wavefunction.wfn | 34MB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/6C11H8ClN3O/c6*12-8-4-5-9-13-10-2-1-3-11(16)15(10)7-14(9)6-8/h6*1-6H,7H2 |
inchikey | LVZYQKQIJNMOOK-UHFFFAOYSA-N |