DOI: 10.14469/hpc/3970 Metadata

Created: 2018-03-24 17:11

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	31MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
Ar=p-H_trans_TS1_tot_ener.gif	2MB	image/gif	IRC animation Reverse
Ar=p-H_trans_TS1_tot_ener.svg	93KB	image/svg+xml	IRC Energy profile
Ar=p-H_trans_TS1_DM.svg	92KB	image/svg+xml	IRC Dipole moment profile
Ar=p-H_trans_TS1_rms_gnorm.svg	92KB	image/svg+xml	IRC gradient norm profile
Ar=p-H_trans_TS1_tot_ener.gif	2MB	image/gif	IRC animation forward

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/C17H17O2.Cl/c18-16-9-5-4-8-15(16)17-14(10-11-19-17)12-13-6-2-1-3-7-13;/h1-9,12,14,17-18H,10-11H2;/t14-,17+;/m1./s1
inchikey	KZOHPWAGMUZNMD-CVLQQERVSA-N

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