PhICC + 9,10-dihydroanthracene, 1,1-TS, Def2-SVPD guess(mix) TS IRC forward

DOI: 10.14469/hpc/7655 Metadata

Created: 2020-12-12 15:46

Last modified: 2020-12-15 20:20

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 6KB chemical/x-gaussian-input Gaussian input file
gaussian.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 24MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C14H11.C6H5I.C2H/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;7-6-4-2-1-3-5-6;1-2/h1-9H,10H2;1-5H;1H
inchi InChI=1S/C14H11.C8H7I/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-9-8-6-4-3-5-7-8/h1-9H,10H2;2-7,9H
inchi InChI=1S/C14H11.C6H5I.C2H/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;7-6-4-2-1-3-5-6;1-2/h1-9H,10H2;1-5H;1H
inchikey IGYPXCZKTMBUIT-UHFFFAOYSA-N
inchikey ZRNLQWNXFQVYHK-UHFFFAOYSA-N
inchikey IGYPXCZKTMBUIT-UHFFFAOYSA-N

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