1,3,5-trifluoromethylphenylICC + Phenoxy, 1,2-TS

DOI: 10.14469/hpc/7767 Metadata

Created: 2021-01-04 09:30

Last modified: 2021-01-04 10:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 7KB chemical/x-gaussian-input Gaussian input file
gaussian.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 29MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB 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
Gibbs_Energy -1921.584719
inchi InChI=1S/C9H2F9.C6H5O.C2I/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18;7-6-4-2-1-3-5-6;1-2-3/h1-2H;1-5H;
inchi InChI=1S/C11H3F9I.C6H5O/c1-2-21-8-6(10(15,16)17)3-5(9(12,13)14)4-7(8)11(18,19)20;7-6-4-2-1-3-5-6/h3-4,21H;1-5H
inchi InChI=1S/C9H2F9.C6H5O.C2I/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18;7-6-4-2-1-3-5-6;1-2-3/h1-2H;1-5H;
inchikey SENMDURFHDSPBC-UHFFFAOYSA-N
inchikey NSMFHTCHWHQQRS-UHFFFAOYSA-N

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