CC-IPh + PhO radical, Reactant Def2-SVPD, Cs G -911.479895

DOI: 10.14469/hpc/7628 Metadata

Created: 2020-12-07 14:03

Last modified: 2020-12-07 15:00

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 668KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB 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
Gibbs_Energy -911.479895
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/C14H11IO/c16-12-8-4-5-9-13(12)17-10-14(17)15-11-6-2-1-3-7-11/h1-9,15H
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 XWPLFWMHNMEEHT-UHFFFAOYSA-N
inchikey UJAAVZOYWCJZGA-UHFFFAOYSA-N

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