DOI: 10.14469/hpc/4136 Metadata

Created: 2018-05-09 13:17

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	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	687KB	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/C18H18O2.ClH/c1-12-6-8-13(9-7-12)17-15-10-11-19-18(15)14-4-2-3-5-16(14)20-17;/h2-9,15,17-18H,10-11H2,1H3;1H/t15-,17-,18+;/m1./s1
inchi	InChI=1S/C18H19ClO2/c1-12-6-8-13(9-7-12)18-15-10-11-20-17(15)14-4-2-3-5-16(14)21(18)22-19/h2-9,15,17-18H,10-11H2,1H3/t15-,17-,18+/m0/s1
inchi	InChI=1S/C18H18O2.ClH/c1-12-6-8-13(9-7-12)17-15-10-11-19-18(15)14-4-2-3-5-16(14)20-17;/h2-9,15,17-18H,10-11H2,1H3;1H/t15-,17-,18+;/m1./s1
inchikey	CTJBNHAIZHQYMZ-ZDJZOQRLSA-N
inchikey	AWLPRXJCMCCHMR-RYQLBKOJSA-N
inchikey	CTJBNHAIZHQYMZ-ZDJZOQRLSA-N

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