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- W3206452335 abstract "In this contribution, we assess performance of a large set of exchange-correlation functionals in the description of hydrogen bonding within the Interacting Quantum Atoms (IQA) energy partition. Apart from LDA-like approximations, all the considered families of exchange-correlation functionals (GGA, meta-GGA, and hybrid) reproduce the trends associated with hydrogen-bond non-additive effects computed with reference Møller-Plesset and coupled cluster wave functions. This might be further exploited in the examination of larger hydrogen-bonded complexes." @default.
- W3206452335 created "2021-10-25" @default.
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- W3206452335 date "2019-08-12" @default.
- W3206452335 modified "2023-09-26" @default.
- W3206452335 title "DFT Performance in the IQA Energy Partition of Small Water Clusters" @default.
- W3206452335 doi "https://doi.org/10.26434/chemrxiv.9461432.v1" @default.
- W3206452335 hasPublicationYear "2019" @default.
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