DOI: 10.14469/hpc/2697 Metadata

Created: 2017-06-25 11:40

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	10MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	0	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	0	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
TS_Ar=H_tot_ener.svg	130KB	image/svg+xml	IRC Energy profile
TS_Ar=H_tot_ener.gif	3MB	image/gif	IRC animation
Ar=p-H_DM.svg	135KB	image/svg+xml	IRC Dipole moment profile
Ar=p-H_rms_gnorm.svg	128KB	image/svg+xml	IRC Gradient norm, showing "hidden intermediate"

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/C17H16O2/c1-2-6-12(7-3-1)16-14-10-11-18-17(14)13-8-4-5-9-15(13)19-16/h1-9,14,16-17H,10-11H2/t14-,16-,17-/m1/s1
inchikey	JEFJMUJGQYXZKL-DJIMGWMZSA-N

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