DOI: 10.14469/hpc/4085 Metadata

Created: 2018-04-19 07:43

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/C18H15NO2.ClH/c19-11-12-5-7-13(8-6-12)17-15-9-10-20-18(15)14-3-1-2-4-16(14)21-17;/h1-8,15,17-18H,9-10H2;1H/t15-,17-,18+;/m1./s1
inchi	InChI=1S/C18H16ClNO2/c19-23-22-16-4-2-1-3-14(16)17-15(9-10-21-17)18(22)13-7-5-12(11-20)6-8-13/h1-8,15,17-18H,9-10H2/t15-,17-,18+/m0/s1
inchi	InChI=1S/C18H15NO2.ClH/c19-11-12-5-7-13(8-6-12)17-15-9-10-20-18(15)14-3-1-2-4-16(14)21-17;/h1-8,15,17-18H,9-10H2;1H/t15-,17-,18+;/m1./s1
inchikey	PMZHBKCDXGFLEU-ZDJZOQRLSA-N
inchikey	VMFAZGWCZBVMTJ-RYQLBKOJSA-N
inchikey	PMZHBKCDXGFLEU-ZDJZOQRLSA-N

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