Informace o publikaci
Electronegativity Equalization Method - Fast Method For Charge Calculation
| Autoři | |
|---|---|
| Rok publikování | 2009 |
| Druh | Konferenční abstrakty |
| Fakulta / Pracoviště MU | |
| Citace | |
| Popis | We have already parameterized the Electronegativity Equalization Method on very large sets of organic, organohalogen and organometal molecules from the Cambridge database of crystallographic structures (CSD) and the National Cancer Institute 3D structure database (NCI DIS). Based on these training sets, very robust parameterization was performed and the number of so far parameterized elements was increased. The obtained parameters were carefully validated and resulting partial atomic charges were in a very good agreement with quantum mechanically calculated partial atomic charges. |
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