C4 Td
DOI: 10.14469/hpc/2224 Metadata
Created: 2017-03-01 20:50
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 | 426 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 77KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 399KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 841 | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 46KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
c4-accurate-sym.wfn | 49KB | chemical/x-gaussian-wavefunction | A symmetrised version of the WFN file, using the top_sym utility provided with Topmod. |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchikey | ZYBLGOBVAZPCLV-UHFFFAOYSA-N |