Dinitrodiazomethane, Def2-TZVPP CASSCF(14,14) WFN

DOI: 10.14469/hpc/3498 Metadata

Created: 2017-12-24 06:14

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 751 chemical/x-gaussian-input Gaussian input file
gaussian.log 3MB 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 312KB chemical/x-gaussian-wavefunction 'Wavefunction'

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/CN4O4/c2-3-1(4(6)7)5(8)9
inchikey RBGIKZXMGUFACP-UHFFFAOYSA-N

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