Pentacoordinate Oxygen

DOI: 10.14469/hpc/2350 Metadata

Created: 2017-03-25 14:28

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 803 chemical/x-gaussian-input Gaussian input file
gaussian.log 64KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB chemical/x-cml Optimised geometry
wavefunction.wfn 104KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3364 Hexacoordinate carbon and pentacoordinate Nitrogen

Subject Keywords

KeywordValue
inchi InChI=1S/C4H5O/c5-4-2-1-3-4/h1-5H
inchi InChI=1S/C4H4.HO/c1-2-4-3-1;/h1-4H;1H
inchi InChI=1S/C4H5O/c5-4-2-1-3-4/h1-5H
inchikey RBDSBUMIPMPKEU-UHFFFAOYSA-N
inchikey QYBJNWBGPDDTOL-UHFFFAOYSA-N
inchikey RBDSBUMIPMPKEU-UHFFFAOYSA-N

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