DOI: 10.14469/hpc/4082 Metadata

Created: 2018-04-19 07:41

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	34MB	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/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/C17H17NO2.ClH/c18-12-7-5-11(6-8-12)16-14-9-10-19-17(14)13-3-1-2-4-15(13)20-16;/h1-8,14,16-17H,9-10,18H2;1H/t14-,16-,17+;/m1./s1
inchi	InChI=1S/C17H18ClNO2/c18-22-21-15-4-2-1-3-13(15)16-14(9-10-20-16)17(21)11-5-7-12(19)8-6-11/h1-8,14,16-17H,9-10,19H2/t14-,16-,17+/m0/s1
inchi	InChI=1S/C17H17NO2.ClH/c18-12-7-5-11(6-8-12)16-14-9-10-19-17(14)13-3-1-2-4-15(13)20-16;/h1-8,14,16-17H,9-10,18H2;1H/t14-,16-,17+;/m1./s1
inchikey	JHHRIKHMMJEOFO-WBWOGKSNSA-N
inchikey	NMSKURIOJIMGAA-BHYGNILZSA-N
inchikey	JHHRIKHMMJEOFO-WBWOGKSNSA-N

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