DOI: 10.14469/hpc/4173 Metadata

Created: 2018-05-17 06:10

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	35MB	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/C18H19O2.Cl/c1-13-6-8-14(9-7-13)12-15-10-11-20-18(15)16-4-2-3-5-17(16)19;/h2-9,12,15,18-19H,10-11H2,1H3;/t15-,18-;/m1./s1
inchi	InChI=1S/C18H19ClO2/c1-13-6-8-14(9-7-13)12-15-10-11-20-18(15)16-4-2-3-5-17(16)21-22-19/h2-9,12,15,18H,10-11H2,1H3/t15-,18-/m1/s1
inchi	InChI=1S/C18H19O2.Cl/c1-13-6-8-14(9-7-13)12-15-10-11-20-18(15)16-4-2-3-5-17(16)19;/h2-9,12,15,18-19H,10-11H2,1H3;/t15-,18-;/m1./s1
inchikey	CNZPQTRHYCJAJZ-KQKCUOLZSA-N
inchikey	SEXSOJLCYPHHGY-CRAIPNDOSA-N
inchikey	CNZPQTRHYCJAJZ-KQKCUOLZSA-N

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