DOI: 10.14469/hpc/3975 Metadata

Created: 2018-03-27 14:14

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	6MB	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_TS1.gif	2MB	image/gif	IRC animation
Ar=p-NO2_TS1_tot_ener.svg	90KB	image/svg+xml	IRC Energy profile
Ar=p-NO2_TS1_rms_gnorm.svg	97KB	image/svg+xml	IRC Gradient norm profile
Ar=p-NO2_TS1_DM.svg	92KB	image/svg+xml	IRC Dipole moment profile

Member of collection / collaboration

DOI	Description
10.14469/hpc/3985	FAIR data for Acid Catalyzed Furanochromane Formation – Stepwise via an Oxonium Prins Reaction or Concerted via a Hetero Diels Alder Reaction? HCl catalyzed trans stereochemistry

Subject Keywords

Keyword	Value
inchi	InChI=1S/C17H16NO4.Cl/c19-16-4-2-1-3-15(16)17-13(9-10-22-17)11-12-5-7-14(8-6-12)18(20)21;/h1-8,11,13,17,19H,9-10H2;/t13-,17+;/m1./s1
inchikey	WKLDAVKYUJLLAU-YNDBEVAQSA-N

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