PhI-CC + CC-IPh, Cs monomer reactant, Def2-SVPD G = -605.030213*2 = -1,210.060426 (-1.0) -1210.058822

DOI: 10.14469/hpc/7866 Metadata

Created: 2021-02-06 14:45

Last modified: 2021-02-06 15:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 303KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB 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 -605.030213
inchi InChI=1S/C6H5.C2I/c1-2-4-6-5-3-1;1-2-3/h1-5H;
inchi InChI=1S/C8H6I/c1-2-9-8-6-4-3-5-7-8/h3-7,9H
inchi InChI=1S/C6H5.C2I/c1-2-4-6-5-3-1;1-2-3/h1-5H;
inchikey LJXRAVKKCFHKCU-UHFFFAOYSA-N
inchikey OTYPXMLHQPNCAT-UHFFFAOYSA-N

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