DOI: 10.14469/hpc/3947 Metadata

Created: 2018-03-23 10:05

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	30MB	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/3984	FAIR data for Acid Catalyzed Furanochromane Formation – Stepwise via an Oxonium Prins Reaction or Concerted via a Hetero Diels Alder Reaction? Uncatalyzed, trans stereochemistry

Subject Keywords

Keyword	Value
inchi	InChI=1S/C17H17NO2/c18-14-7-5-12(6-8-14)11-13-9-10-20-17(13)15-3-1-2-4-16(15)19/h1-8,11,13,17H,9-10,18H2/t13-,17+/m1/s1
inchi	InChI=1S/C17H17NO2/c18-16-10-8-14(9-11-16)5-3-4-12-20-13-15-6-1-2-7-17(15)19/h1-3,5-11,13H,4,12,18H2/b5-3+,15-13+
inchi	InChI=1S/C17H17NO2/c18-14-7-5-12(6-8-14)11-13-9-10-20-17(13)15-3-1-2-4-16(15)19/h1-8,11,13,17H,9-10,18H2/t13-,17+/m1/s1
inchikey	RVIRCMQIANJGHG-DYVFJYSZSA-N
inchikey	QSHOEIZYZPPWTK-YQCLRRILSA-N
inchikey	RVIRCMQIANJGHG-DYVFJYSZSA-N

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