Diazomethane, Def2-TZVPP WFN

DOI: 10.14469/hpc/3477 Metadata

Created: 2017-12-21 14:18

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 479 chemical/x-gaussian-input Gaussian input file
gaussian.log 117KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 697KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 817 application/xml Optimised geometry
wavefunction.wfn 39KB chemical/x-gaussian-wavefunction 'Wavefunction'
DM.sumviz 621KB application/octet-stream QTAIM analysis

Member of collection / collaboration

DOIDescription
10.14469/hpc/3476 Molecules described in "A quantitative definition of hypervalency" by M. Durrant

Subject Keywords

KeywordValue
inchi InChI=1S/CH2N2/c1-3-2/h1H2
inchikey YXHKONLOYHBTNS-UHFFFAOYSA-N

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