PhICC+CCIPh-1,2, Def2-SVPD, DCM, IRC

DOI: 10.14469/hpc/7677 Metadata

Created: 2020-12-18 06:20

Last modified: 2020-12-18 14:31

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 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 9MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
lPhICC+CCIPh.gif 2MB image/gif IRC Animation
lPhICC+CCIPh_tot_ener.svg 114KB image/svg+xml IRC Energy profile

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
inchi InChI=1S/C6H5I.C6H5.C4I/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-3-4-5/h1-5H;1-5H;
inchi InChI=1S/2C8H6I/c2*1-2-9-8-6-4-3-5-7-8/h2*3-7,9H
inchi InChI=1S/C6H5I.C6H5.C4I/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-3-4-5/h1-5H;1-5H;
inchikey LBDRMCALRAYJDE-UHFFFAOYSA-N
inchikey GZJIHWDQOYLHES-UHFFFAOYSA-N
inchikey LBDRMCALRAYJDE-UHFFFAOYSA-N

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