Lidocaine HCl + H2O, ionic form with methyl groups removed, NH...Cl...HN, iso water, -1189.958634

DOI: 10.14469/hpc/3230 Metadata

Created: 2017-11-07 15:32

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 7KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 41MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB 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/C12H19N2O.Cl.H2O/c1-3-14(4-2)10-12(15)13-11-8-6-5-7-9-11;;/h5-9,14H,3-4,10H2,1-2H3,(H,13,15);;1H2
inchi InChI=1S/C12H22ClN2O2/c1-3-15(4-2,18-13-19-17)10-12(16)14-11-8-6-5-7-9-11/h5-9,13,17H,3-4,10H2,1-2H3,(H,14,16)
inchi InChI=1S/C12H19N2O.Cl.H2O/c1-3-14(4-2)10-12(15)13-11-8-6-5-7-9-11;;/h5-9,14H,3-4,10H2,1-2H3,(H,13,15);;1H2
inchikey SBQULSBBUZLSOE-UHFFFAOYSA-N
inchikey IYWWIYLOMKRDJD-UHFFFAOYSA-N
inchikey SBQULSBBUZLSOE-UHFFFAOYSA-N

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