DOI: 10.14469/hpc/5942 Metadata

Created: 2019-07-18 07:09

Last modified: 2019-07-19 10:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	8KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	0	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	0	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/5943	CH...O hydrogen bonding competing with dispersion attractions.

Subject Keywords

Keyword	Value
inchi	InChI=1S/6C11H8ClN3O/c6*12-8-4-5-9-13-10-2-1-3-11(16)15(10)7-14(9)6-8/h6*1-6H,7H2
inchikey	LVZYQKQIJNMOOK-UHFFFAOYSA-N

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