DOI: 10.14469/hpc/6455 Metadata

Created: 2019-12-09 07:06

Last modified: 2019-12-10 08:58

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	151KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	0	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/6457	Sign inversions in optical rotation as a function of wavelength (ORD spectra)

Subject Keywords

Keyword	Value
inchi	InChI=1S/C20H16N2O2/c23-19-13-7-1-3-9-15(13)21-11-5-6-12-22-16-10-4-2-8-14(16)20(24)18(22)17(19)21/h1-4,7-10H,5-6,11-12H2/b18-17-
inchikey	XBMSHMJVUNBESI-ZCXUNETKSA-N

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