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- W2023192246 abstract "The applicability of the recently developed MESQUAC—MO method for calculations on hydrated anions has been investigated. It is shown that the results are comparable with those of ab initio calculations with small basis sets in spite of the essentially lower computational effort, but that the use of more sophisticated basis sets is recommended, especially for anions like F− and OH−. The results for all anions under consideration (F−, OH−, HS−, NO2−, NO3− and Cl−) suggest that we cannot expect to observe a second solvation shell in every case." @default.
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- W2023192246 date "1982-07-01" @default.
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- W2023192246 title "MESQUAC—MO calculations of hydrated anions" @default.
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- W2023192246 doi "https://doi.org/10.1016/0166-1280(82)80111-5" @default.
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