The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions
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چکیده
منابع مشابه
pKa predictions of some aniline derivatives by ab initio calculations
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متن کاملpka predictions of some aniline derivatives by ab initio calculations
: in this work, different levels of theory containing hf, b3lyp, and mp2 with different basis sets such as 6-31g, 6-31g*, 6-311g, 6-311+g, 6-31+g*, 6-31+g are used to predict relative acidity constants of some aniline derivatives. three different kinds of radii containing uahf, bondi, and pauling are used to study how cavity forms change acidity constants. in all cases, dpcm model is used to si...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2018
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5022174