C-IMe + PhO radical, Cs TS Def2-TZVPPD 2-ve FC, E = -720.52071 G = -720.425177 DG = 22.0

DOI: 10.14469/hpc/7602 Metadata

Created: 2020-12-03 11:01

Last modified: 2020-12-04 05:20

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 425KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 21MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB 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 -720.425177
inchi InChI=1S/C6H5O.C2I.CH3/c7-6-4-2-1-3-5-6;1-2-3;/h1-5H;;1H3
inchi InChI=1S/C6H5O.C3H4I/c7-6-4-2-1-3-5-6;1-3-4-2/h1-5H;4H,2H3
inchi InChI=1S/C6H5O.C2I.CH3/c7-6-4-2-1-3-5-6;1-2-3;/h1-5H;;1H3
inchikey DDVKTGBEHQUHEF-UHFFFAOYSA-N
inchikey PZLDQWLTEMGGLB-UHFFFAOYSA-N

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