IHD302 benchmark for inorganic heterocyclic dimerizations. It contains two times 302 dimerization reactions: one set of 302 covalently bound dimers (cov) and one set of 302 weak donor-acceptors (wda).
T. Gasevic, M. Bursch, Q. Ma, S. Grimme, H.-J. Werner, and A. Hansen, The p-block challenge: asessing quantum chemistry methods for inorganic heterocycle dimerizations, Phys. Chem. Chem. Phys., 2024, 26, 13884.
Geometries: r²SCAN-3c
Energies: PNO-LCCSD(T)-F12/vtz(corr.)
Reaction energies can be found in the .res files.
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