CC-IPh + PhO radical, 1,1-TS Def2-SVPD G = -911.448953 gas phase

DOI: 10.14469/hpc/7686 Metadata

Created: 2020-12-19 15:40

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 933KB 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 -911.427529
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/c1-12(15-13-8-4-2-5-9-13)16-14-10-6-3-7-11-14/h2-11,15H
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 SLNPWDNLUNMYCI-UHFFFAOYSA-N
inchikey UJAAVZOYWCJZGA-UHFFFAOYSA-N

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