MeI + (-)CC-IMe New model, 1,2 SN2 C2 DCM IRC

DOI: 10.14469/hpc/7572 Metadata

Created: 2020-11-22 16:11

Last modified: 2020-11-24 14:01

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 5MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 12MB 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/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C6H6.CClN.Al.3ClH/c1-2-4-6-5-3-1;2-1-3;;;;/h1-6H;;;3*1H/q;;+3;;;/p-3
inchi InChI=1S/C6H6.CHClN.Al.3ClH/c1-2-4-6-5-3-1;2-1-3;;;;/h1-6H;2H;;3*1H/q;+1;+2;;;/p-3
inchi InChI=1S/C6H6.CClN.Al.3ClH/c1-2-4-6-5-3-1;2-1-3;;;;/h1-6H;;;3*1H/q;;+3;;;/p-3
inchikey ZIISDEJLCVJQOT-UHFFFAOYSA-K
inchikey AIKJTNMNHBDRRF-UHFFFAOYSA-K
inchikey ZIISDEJLCVJQOT-UHFFFAOYSA-K

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