CC-IPh + PhO radical, 1,2-TS Def2-SVPD Cs symmetry G = -911.447928 IRC

DOI: 10.14469/hpc/7631 Metadata

Created: 2020-12-08 05:41

Last modified: 2020-12-08 20:17

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 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 12MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/7616 Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

Subject Keywords

KeywordValue
inchi InChI=1S/C6H5O.C6H5.C2I/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-3/h1-5H;1-5H;
inchi InChI=1S/C8H6I.C6H5O/c1-2-9-8-6-4-3-5-7-8;7-6-4-2-1-3-5-6/h3-7,9H;1-5H
inchi InChI=1S/C6H5O.C6H5.C2I/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-3/h1-5H;1-5H;
inchikey UJAAVZOYWCJZGA-UHFFFAOYSA-N
inchikey FSASRFXJHXOCTG-UHFFFAOYSA-N
inchikey UJAAVZOYWCJZGA-UHFFFAOYSA-N

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