PhI-CC + CCCC-IPh, Cs reactant, Def2-SVPD G = -1286.115137

DOI: 10.14469/hpc/7621 Metadata

Created: 2020-12-06 21:09

Last modified: 2021-02-06 17:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB 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'
PhIC2+C4IPh_den.xyz 1KB chemical/x-xyz Coordinate file
PhIC2+C4IPh_den.jvxl 95KB chemical/x-jvxl SCF-NCI JVXL surface

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 -1286.115137
inchi InChI=1S/C18H10I2/c1-2-16-15-19(17-9-5-3-6-10-17)13-14-20(16)18-11-7-4-8-12-18/h3-12H
inchi InChI=1S/2C6H5.C4I.C2I/c2*1-2-4-6-5-3-1;1-2-3-4-5;1-2-3/h2*1-5H;;
inchikey HFXUPRVWRIAFSO-UHFFFAOYSA-N
inchikey VABKDNRSDRLFDQ-UHFFFAOYSA-N
inchikey HFXUPRVWRIAFSO-UHFFFAOYSA-N

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