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• W2053932511 startingPage "2110" @default.
• W2053932511 abstract "Basis set expansion and correlation effects on computed hydrogen bond energies of the dimers (AHn)2, AHn=NH3, OH2, and FH, have been evaluated. The addition of diffuse functions is the single most important enhancement of split-valence plus polarization basis sets, leading to a significant lowering of hydrogen bond energies at all levels of theory. In general, basis set enhancement effects do not appear to be additive. The correlation energy contribution increases the stabilization energies of these neutral hydrogen bonded complexes, with the second order Mo/ller–Plesset term being the dominant term." @default.
• W2053932511 created "2016-06-24" @default.
• W2053932511 creator A5014284136 @default.
• W2053932511 date "1987-02-15" @default.
• W2053932511 modified "2023-09-23" @default.
• W2053932511 title "Basis set and correlation effects on computed hydrogen bond energies of the dimers (AH<i>n</i>)2: AH<i>n</i>=NH3, OH2, and FH" @default.
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• W2053932511 doi "https://doi.org/10.1063/1.452161" @default.
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