B4OMe1 (1-) WFN, penta-coordinate oxygen

DOI: 10.14469/hpc/3370 Metadata

Created: 2017-12-04 09:56

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 963 chemical/x-gaussian-input Gaussian input file
gaussian.log 23KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB application/xml Optimised geometry
wavefunction.wfn 157KB 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/CH7B4O/c1-6-5-3-2-4-5/h2-5H,1H3
inchi InChI=1S/CH3O.B4H4/c1-2;1-2-4-3-1/h1H3;1-4H
inchi InChI=1S/CH7B4O/c1-6-5-3-2-4-5/h2-5H,1H3
inchikey KNFYAIQZUHDRRO-UHFFFAOYSA-N
inchikey UWESXGCHFAKOEA-UHFFFAOYSA-N
inchikey KNFYAIQZUHDRRO-UHFFFAOYSA-N

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