OH4 Def2-QZVPPD NBO

DOI: 10.14469/hpc/3470 Metadata

Created: 2017-12-19 11:38

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 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 553KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 714 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3455 Ammonide: an alkalide formed from ammonia.

Subject Keywords

KeywordValue
inchi InChI=1S/H2O.2H/h1H2;;
inchi InChI=1S/H4O/h1H4
inchi InChI=1S/H2O.2H/h1H2;;
inchikey USMIJMHSJRZCSY-UHFFFAOYSA-N
inchikey YXLPKCKMXNQDAB-UHFFFAOYSA-N
inchikey USMIJMHSJRZCSY-UHFFFAOYSA-N

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