peracid epoxidation of trans-dicyanopropene, Def2-TZVPPD/DCM/M062X TS -606.463114

DOI: 10.14469/hpc/4802 Metadata

Created: 2018-11-20 06:29

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 478KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 14MB 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/4783 Peracetic acid epoxidation of trans-dicyanopropene.

Subject Keywords

KeywordValue
Gibbs_Energy -606.463114
inchi InChI=1S/C5H4N2.C2H4O3/c1-5(4-7)2-3-6;1-2(3)5-4/h2H,1H3;3H,1H3/b5-2+;
inchikey JPUBLWUKBLRERG-DPZBITMOSA-N

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