Proton abstraction from 1: X=Cl

DOI: 10.14469/hpc/4060 Metadata

Created: 2018-04-14 19:05

Last modified: 2018-04-18 07:25

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 7KB chemical/x-gaussian-input Gaussian input file
gaussian.log 9MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 0 chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of

DOIDescription
10.14469/hpc/4073 Aromaticity-induced basicity.

Metadata

KeyValue
inchi InChI=1S/C12H12NO.Cl/c1-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14;/h2-9,14H,1H3;
inchikey JZRHYEZMWAAUQS-UHFFFAOYSA-N

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