Predicting Polymer Properties by Computational Methods 2: A Comparison of Semi-Empirical Methods

摘要

The physical properties of various molecules calculated by MNDO, AM1, and PM3methods are compared to experimental values using rigorous statistical analysis. The results show the best methods for calculating physical properties will depend on the property and that no one method is adequate to calculate all the physical properties. Furthermore, the results show the value of employing statistical methods in the area of computational chemistry. Vinyl chloride, Computational chemistry, Statistical analysis, Semi-empirical methods.