PhBrCC + CCBrPh 1,2, Def2-SVPD/SCRF=DCM, -TS, G = -5762.262426, DG = 13.3

DOI: 10.14469/hpc/7788 Metadata

Created: 2021-01-11 10:17

Last modified: 2021-01-12 12:56

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 473KB 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'

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 -5762.262426
inchi InChI=1S/2C6H5.2C2Br/c2*1-2-4-6-5-3-1;2*1-2-3/h2*1-5H;;
inchi InChI=1S/C16H12Br2/c1-3-9-15(10-4-1)17-13-7-8-14-18-16-11-5-2-6-12-16/h1-6,9-12,17-18H
inchi InChI=1S/2C6H5.2C2Br/c2*1-2-4-6-5-3-1;2*1-2-3/h2*1-5H;;
inchikey QULVTXDEPJEAJY-UHFFFAOYSA-N
inchikey QFYDDXVUDAYPIE-UHFFFAOYSA-N
inchikey QULVTXDEPJEAJY-UHFFFAOYSA-N

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