F(-) + CCIPh, wB97XD/Def2-SVPD, SCRF=dichloromethane Reactant G = -704.934245

DOI: 10.14469/hpc/7660 Metadata

Created: 2020-12-14 12:14

Last modified: 2021-02-19 10:21

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 234KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB 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 -704.934245
inchi InChI=1S/C6H5.C2I.F/c1-2-4-6-5-3-1;1-2-3;/h1-5H;;
inchi InChI=1S/C8H5FI/c1-2-10(9)8-6-4-3-5-7-8/h3-7H
inchi InChI=1S/C6H5.C2I.F/c1-2-4-6-5-3-1;1-2-3;/h1-5H;;
inchikey VFHANWYKAOFHTR-UHFFFAOYSA-N
inchikey UEWFEQXCNZPAQR-UHFFFAOYSA-N

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