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Add iodine molecules to benchmark torsiondrives dataset #187

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dotsdl opened this issue Mar 1, 2021 · 0 comments
Open

Add iodine molecules to benchmark torsiondrives dataset #187

dotsdl opened this issue Mar 1, 2021 · 0 comments

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@dotsdl
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dotsdl commented Mar 1, 2021

Originally reported and suggested by @jthorton.

We currently have no iodines on our basis set benchmarking dataset "OpenFF Theory Benchmarking Set v1.0". It might be preferable to add a few iodines to this set to assess basis sets that can natively achieve reasonable results for these cases, as b3lyp-d3bj/dzvp is known to have issues with iodine-containing molecules.
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