DOI: 10.14469/hpc/4036 Metadata

Created: 2018-04-12 13:46

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	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 collection / collaboration

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

Subject Keywords

Keyword	Value
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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