Recently it is reported that RM1 and PM6, which were developed by J. J. P. Stewart’s group, perform better than classical AM1 and PM3, even comparable to B3LYP in their research on QSPR. They recalibrated 10 previously published models (for different properties and groups of congeneric compounds) employing PM6 and RM1 descriptors instead of B3LYP ones, and demonstrated that by applying RM1 and PM6 descriptors, we could obtain QSPR models with quality similar to that of models based on B3LYP descriptors. This level of accuracy was out of reach for the models employing AM1- and PM3-based descriptors.
The original paper is Calculation of Quantum-Mechanical Descriptors for QSPR at the DFT Level: Is It Necessary?
Ting's research page-->Moved to http://tzhou.blogspot.com/ 