Abstract
Abstract The physical and chemical properties of various molecules, calculated by three different semi-empirical methods (MNDO, AM1 and PM3) are compared to experimental values using rigorous statistical analysis. The results show that the best method for calculating physical/chemical properties depends on the property and that no one method is adequate to calculate all the physical properties. Furthermore, by employing appropriate statistical tools we are able to determine the precision and accuracy that each method calculates the different physical/chemical properties. This will make it possible to use computational chemistry as a predictive tool with much better confidence.
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