Jan Řezáč from IOCB Prague added new HB300SPX datasets to the Non-Covalent Interactions Atlas, which aims to provide a new generation of benchmark data sets for noncovalent interactions.
These new data sets extend the coverage of hydrogen bonds to phosphorus, sulfur, and halogens up to iodine. They facilitate analyzing the transferability of the parametrization of, e.g., dispersion corrections for the density functional theory from simple organic molecules to a broader chemical space.
Read the paper:
Řezáč, J. Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space. Journal of Chemical Theory and Computation 2020, 16 (10), 6305-6316. https://doi.org/10.1021/acs.jctc.0c00715
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