DOI: 10.14469/hpc/4061 Metadata

Created: 2018-04-16 06:46

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

Filename	Size	Type	Description
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 collection / collaboration

DOI	Description
10.14469/hpc/4073	Aromaticity-induced basicity.

Subject Keywords

Keyword	Value
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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