pentafluoroPhICC + phenoxy,1,1-TS, Def2-SVPD, SCRF=DCM, G = -1407.151796, DG = 21.4

DOI: 10.14469/hpc/7738 Metadata

Created: 2020-12-30 14:57

Last modified: 2021-01-03 16:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Free energy of 1,1-TS -1407.151796 Free energy of phenoxy radical = -306.455338 Free energy of pentafluoroiodobenzene -1024.837486 Free energy of CC -75.791993; total = -1,407.084817. Hence 1,1-TS is 1,407.084817 - -1407.151796 = 42.0 kcal/mol lower than unbound CC, or 14.0 corrected for the energy of CC.

Files

FilenameSizeTypeDescription
input.gjf 6KB chemical/x-gaussian-input Gaussian input file
gaussian.log 692KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 16MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB 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 -1407.151796
inchi InChI=1S/C6F5.C6H5O.C2I/c7-2-1-3(8)5(10)6(11)4(2)9;7-6-4-2-1-3-5-6;1-2-3/h;1-5H;
inchi InChI=1S/C8HF5I.C6H5O/c1-2-14-8-6(12)4(10)3(9)5(11)7(8)13;7-6-4-2-1-3-5-6/h14H;1-5H
inchi InChI=1S/C6F5.C6H5O.C2I/c7-2-1-3(8)5(10)6(11)4(2)9;7-6-4-2-1-3-5-6;1-2-3/h;1-5H;
inchikey GUMUMXGAVQENDL-UHFFFAOYSA-N
inchikey JIEHQAVDFWBDIR-UHFFFAOYSA-N

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