DOI: 10.14469/hpc/4119 Metadata

Created: 2018-04-26 13:49

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	15MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	37MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
Ar=p-NO2_cis.gif	3MB	image/gif	IRC Animation
Ar=p-NO2_TS1_cis_tot_ener.svg	129KB	image/svg+xml	IRC Energy profile
Ar=p-NO2_TS1_cis_rms_gnorm.svg	129KB	image/svg+xml	IRC gradient norm, showing two "hidden intermediates"
Ar=p-NO2_TS1_cis_DM.svg	140KB	image/svg+xml	IRC Dipole moment profile

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/C17H16NO4.Cl/c19-17-7-2-1-6-15(17)13-22-12-4-3-5-14-8-10-16(11-9-14)18(20)21;/h1-3,5-11,13,19H,4,12H2;/b5-3+;
inchikey	COXVQJJGMSXYEF-WGCWOXMQSA-N

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