AMPHEB Cs

DOI: 10.14469/hpc/2234 Metadata

Created: 2017-03-10 08:10

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 64MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 6KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/333 blog

Metadata

KeyValue
inchi InChI=1S/C24H20B.H4N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h1-20H;1H4
inchikey YMPLOPNIKWSUOS-UHFFFAOYSA-N

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