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• W3189968583 abstract "A collection of five challenging datasets, including noncovalent interactions, reaction barriers and electronic rearrangements of medium-sized hydrocarbons, has been selected to verify the robustness of double-hybrid functionals used in conjunction with the small DH-SVPD basis set, especially developed for noncovalent interactions. The analysis is completed by other, more standard functionals, for a total of 17 models, including also empirical corrections for dispersion. The obtained results show that the chemical accuracy threshold, that is an error lower than 1.0 kcal mol-1, can be obtained by pairing the nonempirical PBE-QIDH functional with the DH-SVPD basis set, as well as by other semi-empirical functionals, such as DSD-PBEP86, using larger basis sets and empirical corrections. More in general, a significant improvement can be obtained using the DH-SVPD basis set with DHs, without resorting to any empirical corrections. This choice leads to a fast computational protocol that, avoiding any empirical potential, remains on a fully quantum ground." @default.
• W3189968583 created "2021-08-16" @default.
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• W3189968583 date "2021-01-01" @default.
• W3189968583 modified "2023-10-16" @default.
• W3189968583 title "Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbons" @default.
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• W3189968583 doi "https://doi.org/10.1039/d1ra04108h" @default.
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