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• W3136128863 abstract "The Electrostatic Potential is of great importance in chemical reactivity since it is closely related to many of molecular properties. Despite the fact that there are significant improvements in the quantum mechanical calculation methods, the atom centered partial charge approximation keeps hold of its importance in the field of estimating electrostatic potential as an inexpensive alternative to the ab initio method. However, even today, there is no universally accepted the best method for computing a partial atomic charge. Here, we compared the electrostatic potential obtained from different atomic point charges calculation methods for a large set of molecules. To this end, the large Grimme set of molecules was used. Some of the molecules in the set naturally failed in estimating the electrostatic potential. This failure, therefore, was investigated in depth. The Iterative Hirshfeld method can be preferable for electrostatic potential field generation." @default.
• W3136128863 created "2021-03-29" @default.
• W3136128863 creator A5046717054 @default.
• W3136128863 creator A5086423110 @default.
• W3136128863 date "2020-11-17" @default.
• W3136128863 modified "2023-09-26" @default.
• W3136128863 title "Comparison of Electrostatic Potential Obtained From Different Atomic Point Charges Calculation Methods for a Large Set of Molecules" @default.
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• W3136128863 doi "https://doi.org/10.1142/s2737416521500010" @default.
• W3136128863 hasPublicationYear "2020" @default.
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