DOI: 10.14469/hpc/4162 Metadata

Created: 2018-05-13 12:15

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	7MB	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'
Ar=p-OMe_TS2.gif	1MB	image/gif	IRC Animation
Ar=p-OMe_TS2_tot_ener.svg	102KB	image/svg+xml	IRC Energy profile
Ar=p-OMe_TS2_rms_gnorm.svg	99KB	image/svg+xml	IRC Gradient norm profile
Ar=p-OMe_TS2_DM.svg	97KB	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/C18H18O3.ClH/c1-19-13-8-6-12(7-9-13)17-15-10-11-20-18(15)14-4-2-3-5-16(14)21-17;/h2-9,15,17-18H,10-11H2,1H3;1H/t15-,17-,18+;/m1./s1
inchikey	HBHGXHAACXORRP-ZDJZOQRLSA-N

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