PhICC + 9,10-dihydroanthracene, 1,2 Saddle=1, RHF IRC reverse

DOI: 10.14469/hpc/7670 Metadata

Created: 2020-12-17 05:47

Last modified: 2020-12-18 14:31

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 15MB 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/C16H12.C6H5I/c1-2-14-15-9-5-3-7-12(15)11-13-8-4-6-10-16(13)14;7-6-4-2-1-3-5-6/h1,3-10,14H,11H2;1-5H
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;1,3-7,9H
inchi InChI=1S/C16H12.C6H5I/c1-2-14-15-9-5-3-7-12(15)11-13-8-4-6-10-16(13)14;7-6-4-2-1-3-5-6/h1,3-10,14H,11H2;1-5H
inchikey MYVMZSOPAQDDLA-UHFFFAOYSA-N
inchikey JOROZUBMQPFZAA-UHFFFAOYSA-N
inchikey MYVMZSOPAQDDLA-UHFFFAOYSA-N

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