DOI: 10.14469/hpc/3953 Metadata

Created: 2018-03-23 10:08

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	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/C18H15NO2/c19-12-14-7-5-13(6-8-14)11-15-9-10-21-18(15)16-3-1-2-4-17(16)20/h1-8,11,15,18H,9-10H2/t15-,18+/m1/s1
inchi	InChI=1S/C18H15NO2/c19-13-16-10-8-15(9-11-16)5-3-4-12-21-14-17-6-1-2-7-18(17)20/h1-3,5-11,14H,4,12H2/b5-3+,17-14+
inchi	InChI=1S/C18H15NO2/c19-12-14-7-5-13(6-8-14)11-15-9-10-21-18(15)16-3-1-2-4-17(16)20/h1-8,11,15,18H,9-10H2/t15-,18+/m1/s1
inchikey	QYVKLEQNFVJJGO-QAPCUYQASA-N
inchikey	UVSWLIRAFZOVLD-MBIAVEORSA-N
inchikey	QYVKLEQNFVJJGO-QAPCUYQASA-N

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