Diborane NBO

DOI: 10.14469/hpc/3563 Metadata

Created: 2018-01-04 13:48

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 666 chemical/x-gaussian-input Gaussian input file
gaussian.log 419KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 993KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3381 Hyperbonds by Rydberg excitations

Subject Keywords

KeywordValue
inchi InChI=1S/BH4.BH2/h1H4;1H2
inchi InChI=1S/B2H6/c3-1-2(3)4-1/h1-2H2
inchi InChI=1S/BH4.BH2/h1H4;1H2
inchikey KGWZYCZNUFYVKC-UHFFFAOYSA-N
inchikey LNGUGLIEQJBMSU-UHFFFAOYSA-N
inchikey KGWZYCZNUFYVKC-UHFFFAOYSA-N

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