Accurate multi-coefficient electronic structure methods MLSE(Cn)-DFT for thermochemical kinetics

作者：Sun Yi Lun; Li Tsung Hui; Chen Jien Lian; Hu Wei Ping^*

来源：Chemical Physics Letters, 2009, 475(1-3): 141-145.

DOI：10.1016/j.cplett.2009.05.015

We have developed a series of new multi-coefficient electronic structure methods, MLSE(Cn)-DFT, that performed equally well on both neutral and charged systems. The lowest average mean unsigned error on 211 thermochemical kinetics data is 0.56 kcal/mol using the MLSE(C1)-M06-2X method. The simplified MLSE(C2)-M06-2X method can achieve similar accuracy at 54% of the computational cost. Therefore, it is the most recommended method. The highly simplified, but reasonably accurate, MLSE(C3)-B3LYP method is an economical alternative for larger systems.

• 出版日期2009-6-16