Electronegativity Equalization Method: Parameterization and Validation for Large Sets of Organic, Organohalogene and Organometal Molecule
The Electronegativity Equalization Method (EEM) is a fast approach for chargecalculation. A challenging part of the EEM is the parameterization, which is performedusing ab initio charges obtained for a set of molecules. The goal of our work was to performthe EEM parameterization for selected sets of...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2007-07-01
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| Series: | International Journal of Molecular Sciences |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1422-0067/8/7/572/ |