PhICC + H-CHCl2 1,2-TS, G = -1564.354006, ΔG = 33.3

DOI: 10.14469/hpc/7801 Metadata

Created: 2021-01-15 16:19

Last modified: 2021-02-19 10:29

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 147KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB 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 -1564.354006
inchi InChI=1S/C6H5.C2HI.CHCl2/c1-2-4-6-5-3-1;1-2-3;2-1-3/h1-5H;2*1H
inchi InChI=1S/C8H7I.CHCl2/c1-2-9-8-6-4-3-5-7-8;2-1-3/h1,3-7,9H;1H
inchi InChI=1S/C6H5.C2HI.CHCl2/c1-2-4-6-5-3-1;1-2-3;2-1-3/h1-5H;2*1H
inchikey KPNFCBJJWMAUEF-UHFFFAOYSA-N
inchikey JJKNGIHULMDHOM-UHFFFAOYSA-N

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