A number of density functional theory(DFT) methods were used to calculate the electrostatic potential for the series of molecules.Comparisons were made between the DFT computed results and the abinitio ones and MP2 ab initioones compared with the root-mean-square deviation and electrostatic potential difference contours figures. It was found that the hybrid DFT method B3LYP, yields electrostatic potential in good agreement with the results. It is suggest this is a useful approach especially for large molecules that are difficult to study by abinitiomethord.
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