Proton abstraction from 1: X=OH

DOI: 10.14469/hpc/4061 Metadata

Created: 2018-04-16 06:46

Last modified: 2018-04-18 07:25

Author: Henry Rzepa

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 8MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 25MB 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.HO/c1-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14;/h2-9,14H,1H3;1H
inchi InChI=1S/C12H13NO2/c1-13-9-5-4-7-11(13)10-6-2-3-8-12(10)15-16-14/h2-9,14H,1H3
inchi InChI=1S/C12H12NO.HO/c1-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14;/h2-9,14H,1H3;1H
inchikey JRVBBSKNSPEENP-UHFFFAOYSA-N
inchikey SHOXGKKSBZKRGO-UHFFFAOYSA-N
inchikey JRVBBSKNSPEENP-UHFFFAOYSA-N

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