Peracid epoxidation of cis-dicyanoethene, Def2-TZVPPD/DCM/M062X, Reactant

DOI: 10.14469/hpc/3640 Metadata

Created: 2018-02-18 07:50

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 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 104KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 0 chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3599 Curly_arrows

Subject Keywords

KeywordValue
inchi InChI=1S/C4H2N2.C2H4O3/c5-3-1-2-4-6;1-2(3)5-4/h1-2H;4H,1H3/b2-1-;
inchikey LUSMGEMEVQUYOR-ODZAUARKSA-N

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