DOI: 10.14469/hpc/4158 Metadata

Created: 2018-05-12 14:56

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculation

Files

Filename	Size	Type	Description
log_10046461.out	7MB	application/octet-stream	Gaussian output file
log_10046461.mol	3KB	chemical/x-mdl-molfile	Molfile
log_10046461.cml	6KB	chemical/x-cml	CML file

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/C18H18O3.ClH/c1-19-13-8-6-12(7-9-13)17-15-10-11-20-18(15)14-4-2-3-5-16(14)21-17;/h2-9,15,17-18H,10-11H2,1H3;1H/t15-,17-,18+;/m1./s1
inchi	InChI=1S/C18H22O3.ClH.H2/c1-20-15-8-6-13(7-9-15)12-14-10-11-21-18(14)16-4-2-3-5-17(16)19;;/h2-9,13-15,18-19H,10-12H2,1H3;2*1H/t13?,14-,15?,18-;;/m1../s1
inchi	InChI=1S/C18H22O3/c1-20-15-8-6-13(7-9-15)12-14-10-11-21-18(14)16-4-2-3-5-17(16)19/h2-9,13-15,18-19H,10-12H2,1H3/t13?,14-,15?,18-/m1/s1
inchikey	HBHGXHAACXORRP-ZDJZOQRLSA-N
inchikey	GKGLGMSVTBRKGL-DCMKGIAASA-N
inchikey	HICRMFLYHSALFS-AMGHTJPVSA-N

Edit