화학공학소재연구정보센터
Chemical Physics Letters, Vol.468, No.4-6, 307-312, 2009
The MC-DFT approach to the M06-2X, B2K-PLYP, and B2T-PLYP functionals
We have tested the performance of three recently developed density functionals, including M06-2X, B2K-PLYP, and B2T-PLYP, on thermochemical kinetics using the multi-coefficient density functional theory (MC-DFT). The results indicated that in most cases, the accuracy can be significantly improved by using more than one basis set. Compared with using a single large basis set, the atomization energies can be predicted more accurately at a lesser or equal cost, and the same level of accuracy can be reached using less expensive basis set combinations. The three combinations pdz/MG3S, pdz/ptz/apdz, and pc1/pc2/apc1 are especially attractive in this regard. (C) 2008 Elsevier B.V. All rights reserved.