DOI: 10.14469/hpc/3956 Metadata

Created: 2018-03-23 10:10

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	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	33MB	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/C18H18O3/c1-20-15-8-6-13(7-9-15)12-14-10-11-21-18(14)16-4-2-3-5-17(16)19/h2-9,12,14,18H,10-11H2,1H3/t14-,18+/m1/s1
inchi	InChI=1S/C18H18O3/c1-20-17-11-9-15(10-12-17)6-4-5-13-21-14-16-7-2-3-8-18(16)19/h2-4,6-12,14H,5,13H2,1H3/b6-4+,16-14+
inchi	InChI=1S/C18H18O3/c1-20-15-8-6-13(7-9-15)12-14-10-11-21-18(14)16-4-2-3-5-17(16)19/h2-9,12,14,18H,10-11H2,1H3/t14-,18+/m1/s1
inchikey	PZLZXFYBFTZHGF-KDOFPFPSSA-N
inchikey	HYOLDGIJOBIVEF-NYOCTHIRSA-N
inchikey	PZLZXFYBFTZHGF-KDOFPFPSSA-N

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