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

DOI: 10.14469/hpc/7685 Metadata

Created: 2020-12-19 13:50

Last modified: 2020-12-19 20:04

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 542KB 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 -911.430551
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/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10,15H
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 ZJZOAPCRYIUZPL-UHFFFAOYSA-N
inchikey UJAAVZOYWCJZGA-UHFFFAOYSA-N

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