Herein a performance assessment of density functionals used for calculating the structural and energetic parameters of bi- and trimetallic Ru-containing organometallic complexes has been performed. The performance of four popular relativistic effective core potentials (RECPs) has also been assessed. On the basis of the calculated results, the MN12-SX (range-separated hybrid functional) demonstrates good performance for calculating the molecular structures, while MN12-L (local functional) performs well for calculating the energetics, including that of the Ru-Ru bond breaking process. The choice of appropriate density functional is a crucial factor for calculating the energetics. The LANL08 demonstrates the lowest performance of the RECPs for calculating the molecular structures, especially the Ru-Ru bond length. (Graph Presented).
Bibliographical noteFunding Information:
This work was supported by National Research Foundation of Korea (NRF) grants funded by the Korean government (MEST and MSIP)(2013R1A1A2009575 and 2014R1A4A1001690). This research was also supported in part by the Global Research Laboratory Program [Grant No 2009-00439] and the Max Planck POSTECH/KOREA Research Initiative Program [Grant No 2011-0031558] through the MEST's NRF funding. This research was also supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT & Future Planning (NRF-2014R1A1A1007188). This work was also supported by the National Institute of Supercomputing and Network/Korea Institute of Science and Technology Information with supercomputing resources including technical support (KSC-2015-C1-002).
© 2016 American Chemical Society.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry