DOI: 10.14469/hpc/4120 Metadata

Created: 2018-04-27 06:55

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	17MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	31MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
Ar=p-H_tot_ener.svg	142KB	image/svg+xml	IRC energy profile
Ar=p-H_cis_rms_gnorm.svg	146KB	image/svg+xml	IRC gradient norm profile, showing "hidden intermediate"
Ar=p-H_DM.svg	150KB	image/svg+xml	IRC dipole moment profile
Ar=p-H_tot_ener.gif	5MB	image/gif	IRC animation

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/C17H17O2.Cl/c18-17-12-5-4-11-16(17)14-19-13-7-6-10-15-8-2-1-3-9-15;/h1-6,8-12,14,18H,7,13H2;/b10-6+;
inchikey	GGLONULIIUBACP-AAGWESIMSA-N

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