CC-IPh + PhO radical, Reactant Def2-TZVPPD G =-912.141323

DOI: 10.14469/hpc/7605 Metadata

Created: 2020-12-04 20:10

Last modified: 2020-12-06 16:59

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 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 40MB 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 -912.141323
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/C14H10IO/c1-2-15(13-9-5-3-6-10-13)16-14-11-7-4-8-12-14/h3-12H
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 WOHQEZJIBNEWEH-UHFFFAOYSA-N
inchikey UJAAVZOYWCJZGA-UHFFFAOYSA-N

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