Proton abstraction from 1: X=CH3

DOI: 10.14469/hpc/4036 Metadata

Created: 2018-04-12 13:46

Last modified: 2018-04-18 07:26

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 6KB chemical/x-gaussian-input Gaussian input file
gaussian.log 5MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 27MB 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.CH3/c1-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14;/h2-9,14H,1H3;1H3
inchi InChI=1S/C13H15NO/c1-14-10-6-5-8-12(14)11-7-3-4-9-13(11)15-16-2/h3-10H,1-2H3
inchi InChI=1S/C12H12NO.CH3/c1-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14;/h2-9,14H,1H3;1H3
inchikey YZVXMZQUIUWDOV-UHFFFAOYSA-N
inchikey XEFJSLMBRIKQAD-UHFFFAOYSA-N
inchikey YZVXMZQUIUWDOV-UHFFFAOYSA-N

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