silacyclopropene + silacarbene as dispersion complex G = -4003.427799, compounds 1 + 2a.

DOI: 10.14469/hpc/6827 Metadata

Created: 2020-02-26 05:58

Last modified: 2020-04-29 09:36

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 11KB chemical/x-gaussian-input Gaussian input file
gaussian.log 5MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 0 chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 0 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
1+2.fchk 176MB chemical/x-gaussian-checkpoint Formatted checkpoint file

Member of collection / collaboration

DOIDescription
10.14469/hpc/6783 Gaussian Calculations: Equilibrium Formation of Stable All-Silicon Versions of 1,3-Cyclobutandiyl

Subject Keywords

KeywordValue
Gibbs_Energy -4003.427799
inchi InChI=1S/C60H92Si3.C10H22N2Si/c1-33(2)45-25-49(37(9)10)57(50(26-45)38(11)12)61-62(58-51(39(13)14)27-46(34(3)4)28-52(58)40(15)16)63(61,59-53(41(17)18)29-47(35(5)6)30-54(59)42(19)20)60-55(43(21)22)31-48(36(7)8)32-56(60)44(23)24;1-9(2,3)11-7-8-12(13-11)10(4,5)6/h25-44H,1-24H3;7-8H2,1-6H3
inchikey ZEIRIRSTODYNGQ-UHFFFAOYSA-N

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