Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory Method
نویسندگان
چکیده
منابع مشابه
Density-Functional Calculations of Molecular Electron Affinities
Afinidades eletrônicas de doze moléculas pequenas foram calculadas pela teoria de funcional de densidade empregando dois funcionais diferentes(B88-P86 e B3LYP) combinados com três conjuntos de bases diferentes(6-31++G**, 6-311++G** e aug-cc-pVTZ). O método de função de Green para camada na valência exterior também foi empregado para os cálculos de afinidades eletrônicas das moléculas. Duas melh...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2020
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.0c06976