3-F

DOI: 10.14469/hpc/2392 Metadata

Created: 2017-03-27 15:06

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 309KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB chemical/x-cml Optimised geometry
wavefunction.wfn 230KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C3H9B3.F/c1-4-5(2)6(4)3;/h1-3H3;
inchi InChI=1S/C3H9B3F/c1-4-5(2)6(4,3)7(4)5/h1-3H3
inchi InChI=1S/C3H9B3.F/c1-4-5(2)6(4)3;/h1-3H3;
inchikey LVBKKXUGVSZDIB-UHFFFAOYSA-N
inchikey WGOUYAJDNAYQQT-UHFFFAOYSA-N
inchikey LVBKKXUGVSZDIB-UHFFFAOYSA-N

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