Publication date: Sep 21, 2021
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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|201.9 MiB||Data repository, individual hash sums, parametrization files|
|2.2 KiB||Readme with per-file descriptions and data format documentation|