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Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).
Octav Caldararu
Martin A. Olsson
Christoph Riplinger
Frank Neese
Ulf Ryde
Published in:
J. Comput. Aided Mol. Des. (2017)
Keyphrases
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