Compound 1a (Me4N(+)F(-) + TMS 5-coord Si complex) wB97XD/Def2-SVP, G=-1751.928366

DOI: 10.14469/hpc/5611 Metadata

Created: 2019-05-09 11:53

Last modified: 2020-05-07 14:53

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

ωB97XD/Def2-SVPD/SCRF=dichloromethane, Compound 1a

Files

FilenameSizeTypeDescription
input.gjf 9KB chemical/x-gaussian-input Gaussian input file
gaussian.log 517KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 21MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/5610 Double, triple or quadruple? Does a room-temperature chemical synthesis of C2 resolve the nature of the bond?

Subject Keywords

KeywordValue
Gibbs_Energy -1751.928366
inchi InChI=1S/C11H15FISi.C4H12N.BF4/c1-14(2,3,12)10-9-13-11-7-5-4-6-8-11;1-5(2,3)4;2-1(3,4)5/h4-8,13H,1-3H3;1-4H3;
inchi InChI=1S/C6H5.C5H9FISi.C4H12N.BF4/c1-2-4-6-5-3-1;1-8(2,3,6)5-4-7;1-5(2,3)4;2-1(3,4)5/h1-5H;1-3H3;1-4H3;
inchikey INCGGTOZICGXML-UHFFFAOYSA-N
inchikey HCJWQWWWBQZCCL-UHFFFAOYSA-N
inchikey INCGGTOZICGXML-UHFFFAOYSA-N

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