Compound 11 (C2 synthesis, Me4N(+)F(-) + TMS) wB97XD/Def2-SVP, G=-1751.928170

DOI: 10.14469/hpc/5613 Metadata

Created: 2019-05-10 05:51

Last modified: 2020-05-07 14:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation ωB97XD/Def2-SVPD/SCRF=dichloromethane, Compound 11.

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'
compound11.jpg 295KB image/jpeg Compound 11

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 -1751.928170
inchi InChI=1S/C15H27BF5INSi/c1-23-6-25-21(26-7-23)24(9-28-27-8-23)10-34-14-11(29-20-16(17,18)19)2-3-12-15(14,34)32-33(5-4-22-14)13(24)31-30-12/h2-3,13,22H,6-10H2,1H3/t13-,14+,15-,24+/m0/s1
inchi InChI=1S/C6H5.C4H12N.C3H9FSi.C2I.BF4/c1-2-4-6-5-3-1;2*1-5(2,3)4;1-2-3;2-1(3,4)5/h1-5H;1-4H3;1-3H3;;
inchikey AMOYTYAXSMFIBJ-UHFFFAOYSA-N
inchikey XZZLZXSDZTVTSM-AHMQESHRSA-N
inchikey AMOYTYAXSMFIBJ-UHFFFAOYSA-N

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