H4++ wfn tetrahedral

DOI: 10.14469/hpc/2165 Metadata

Created: 2017-02-15 10:34

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 442 chemical/x-gaussian-input Gaussian input file
gaussian.log 117KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 30KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 439 application/xml Optimised geometry
wavefunction.wfn 1KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/4H2/h4*1H
inchi InChI=1S/H4/c1-2-3(1)4(1)2
inchi InChI=1S/4H
inchikey IUDPUFOSXRUXEL-UHFFFAOYSA-N
inchikey UYZWXLNTISKFRL-UHFFFAOYSA-N
inchikey YYKYEHALNLKXGO-UHFFFAOYSA-N

Edit

[up]