Even more widely used is B3LYP [3-5] which is a hybrid method in which the DFT exchange functional, in this case from BLYP, is combined with the exact exchange functional from Hartree-Fock theory.

• 而B3LYP[3-5]的应用则更为广泛，它是一种混合方法。BLYP的函数将DFT中的交换函数与Hartree-Fock理论中准确的交换函数结合起来。