11 water 6-311++G(d,p)

DOI: 10.14469/hpc/372 Metadata

Created: 2016-04-14 07:30

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 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 244KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/11H2O/h11*1H2
inchikey Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey QFKPKUIFHZLBPM-UHFFFAOYSA-N
inchikey Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey QFKPKUIFHZLBPM-UHFFFAOYSA-N

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