DOI: 10.14469/hpc/4072 Metadata

Created: 2018-04-18 06:47

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	12MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	47MB	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

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

Subject Keywords

Keyword	Value
inchi	InChI=1S/C18H16NO.HO/c1-19-13-5-4-7-17(19)15-11-9-14(10-12-15)16-6-2-3-8-18(16)20;/h2-13,20H,1H3;1H
inchi	InChI=1S/C18H17NO2/c1-19-13-5-4-7-17(19)15-11-9-14(10-12-15)16-6-2-3-8-18(16)21-22-20/h2-13,20H,1H3
inchi	InChI=1S/C18H16NO.HO/c1-19-13-5-4-7-17(19)15-11-9-14(10-12-15)16-6-2-3-8-18(16)20;/h2-13,20H,1H3;1H
inchikey	PYALPCGRDZJKAP-UHFFFAOYSA-N
inchikey	NFFAAPIMXMYUBD-UHFFFAOYSA-N
inchikey	PYALPCGRDZJKAP-UHFFFAOYSA-N

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