DOI: 10.14469/hpc/4117 Metadata

Created: 2018-04-26 06:41

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	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	778KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	37MB	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/4068	FAIR data for Acid Catalyzed Furanochromane Formation – Stepwise via an Oxonium Prins Reaction or Concerted via a Hetero Diels Alder Reaction? HCl catalyzed cis stereochemistry

Subject Keywords

Keyword	Value
inchi	InChI=1S/C18H19O3.Cl/c1-20-15-8-6-13(7-9-15)12-14-10-11-21-18(14)16-4-2-3-5-17(16)19;/h2-9,12,14,18-19H,10-11H2,1H3;/t14-,18-;/m1./s1
inchikey	LDYUUCYCIIYZSX-KEZWHQCISA-N

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