Promising density functional theory methods for predicting the structures of uranyl complexes

By examining the overall accuracy of different theoretical methods in predicting the U–X bond distances (of a series uranyl complexes), we found that both the global-hybrid <italic>meta</italic>-GGA functional of BB1K and the range-seperated LC-BLYP functional are fairly good (even better than the popular B3LYP method).

Ҳали таржима қилинмаган