C2 synthesis, Me4N(+)F(-) + TMS BF4 next to NMe4, 5-coord Si complex wB97XD/Def2-SVP, E=-1752.249 G=-1751.926975

DOI: 10.14469/hpc/5628 Metadata

Created: 2019-05-12 06:32

Last modified: 2020-05-07 14:51

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 9KB chemical/x-gaussian-input Gaussian input file
gaussian.log 6MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 22MB 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 -1751.926975
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;
inchi InChI=1S/C15H26BF5INSi/c1-23(2)12-26-21(27(13-23)20-16(17,18)19)24(3,4,5)10-11-25-15-9-7-6-8-14(15)22/h6-9H,12-13H2,1-5H3
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 BMSHFYGMSJCUDI-UHFFFAOYSA-N
inchikey INCGGTOZICGXML-UHFFFAOYSA-N

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