DOI: 10.14469/hpc/3988 Metadata

Created: 2018-03-29 10:55

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	8KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	336KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	49MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
HOMO.pdf	1MB	application/pdf	HOMO
HOMO.cub.jvxl	1MB	chemical/x-jvxl	HOMO in compressed cube format for use with JSmol contoured at 0.002
HOMO.cub.xyz	1KB	chemical/x-xyz	Coordinates for use with jvxl file
HOMO.cub.jvxl	378KB	chemical/x-jvxl	HOMO in compressed cube format for use with JSmol contoured at 0.02
trans-NCI.pdf	494KB	application/pdf	NCI (non-covalent-interactions) Surface
trans-nci.jvxl	555KB	chemical/x-jvxl	NCI surface in jvxl format.
trans-nci.xyz	1KB	chemical/x-xyz	Coordinates for NCI surface in jvxl format

Member of collection / collaboration

DOI	Description
10.14469/hpc/3985	FAIR data for Acid Catalyzed Furanochromane Formation – Stepwise via an Oxonium Prins Reaction or Concerted via a Hetero Diels Alder Reaction? HCl catalyzed trans stereochemistry

Subject Keywords

Keyword	Value
inchi	InChI=1S/C17H18NO2.Cl/c18-16-10-8-14(9-11-16)5-3-4-12-20-13-15-6-1-2-7-17(15)19;/h1-3,5-11,13,19H,4,12,18H2;/b5-3+;
inchikey	LECAGYYBLBHNMY-WGCWOXMQSA-N

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