Pentafluorophenyl-I-CC, Def2-SVPD, SCRF=DCM, G = -1100.732513

DOI: 10.14469/hpc/7739 Metadata

Created: 2020-12-30 15:03

Last modified: 2021-01-03 15:45

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 449KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB 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 -1100.732513
inchi InChI=1S/C6F5.C2I/c7-2-1-3(8)5(10)6(11)4(2)9;1-2-3
inchi InChI=1S/C8HF5I/c1-2-14-8-6(12)4(10)3(9)5(11)7(8)13/h14H
inchi InChI=1S/C6F5.C2I/c7-2-1-3(8)5(10)6(11)4(2)9;1-2-3
inchikey JYDFINJYOZWYKN-UHFFFAOYSA-N
inchikey HMZMFZBJKCKZFL-UHFFFAOYSA-N

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