materialscloud:2021.152
Published September 21, 2021 | Version v1
Dataset Open

Improving the silicon interactions of GFN-xTB

Creators

  • 1. Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, B-9052, Ghent, Belgium

* Contact person

Description

This record addresses inaccuracies in the widely-used GFN-xTB model when it comes to the description of organosilicon compounds. Here, an ab initio reference data set of 10000 compounds is provided alongside files needed to execute a parameter fitting scheme that improves geometries, nuclear gradients and energies predicted by the GFN-xTB Hamiltonian.

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md5:a8d6386345060e0eb790a0fca37d3e0e
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References

Journal reference
L. Komissarov, T. Verstraelen, J. Chem. Inf. Model. 64, 5931–5937 (2021), doi: 10.1021/acs.jcim.1c01170