Predicting partial atomic charges in siliceous zeolites
نویسندگان
چکیده
منابع مشابه
Organizing atomic partial charges into a database
A partial charge database was constructed for 117 molecules. The actual database contains Mulliken, natural population analysis, and stockholder atomic charges calculated from the HF/6-31G(d) or HF/6-311þG(2d,p) wavefuntions. The MP2/631G(d), B3LYP/6-31G(d), or HF/6-31G(d) equilibrium geometries were used for these calculations. The database also contains the corresponding total energies calcul...
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..................................................................................................................................................... iii Acknowledgements .................................................................................................................................... iv List of Tables ..............................................................................
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ژورنال
عنوان ژورنال: Microporous and Mesoporous Materials
سال: 2019
ISSN: 1387-1811
DOI: 10.1016/j.micromeso.2018.10.028