title: Performance of Density Functional Theory and Relativistic Effective Core Potential for Ru-Based Organometallic Complexes.
abstract: 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.
authors.affiliation: Department of Chemistry and Chemical Institute for Functional Materials, Pusan National University , Busan 609-735, Republic of Korea.|Max Planck Center for Attosecond Science , Pohang 790-784, Republic of Korea.
authors.forename: Selvarengan
authors.initials: S
authors.lastname: Paranthaman
authors.affiliation: Department of Chemistry, The Catholic University of Korea , Bucheon 420-743, Republic of Korea.
authors.forename: Jiwon
authors.initials: J
authors.lastname: Moon
authors.affiliation: Department of Chemistry, The Catholic University of Korea , Bucheon 420-743, Republic of Korea.
authors.forename: Joonghan
authors.initials: J
authors.lastname: Kim
authors.affiliation: Max Planck Center for Attosecond Science , Pohang 790-784, Republic of Korea.|Department of Physics and Center for Attosecond Science and Technology, POSTECH , Pohang 790-784, Republic of Korea.
authors.forename: Dong Eon
authors.initials: DE
authors.lastname: Kim
authors.affiliation: Department of Chemistry and Chemical Institute for Functional Materials, Pusan National University , Busan 609-735, Republic of Korea.
authors.forename: Tae Kyu
authors.initials: TK
authors.lastname: Kim