DOI: 10.14469/hpc/4121 Metadata

Created: 2018-04-27 07:57

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	18MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	35MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
Ar=p-CN.gif	5MB	image/gif	IRC animation
Ar=p-CN_cis_tot_ener.svg	148KB	image/svg+xml	IRC Energy profile
Ar=p-CN_cis_TS1_rms_gnorm.svg	152KB	image/svg+xml	IRC gradient norm, showing two "hidden intermediates"
Ar=p-CN_TS1_cis_DM.svg	162KB	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/C18H16NO2.Cl/c19-13-16-10-8-15(9-11-16)5-3-4-12-21-14-17-6-1-2-7-18(17)20;/h1-3,5-11,14,20H,4,12H2;/b5-3+;
inchikey	ZWVKODIAOKOIJJ-WGCWOXMQSA-N

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