LAUSR

Two treatments of relativistic effects, namely effective core potentials (ECP) and all‐electron scalar relativistic effects (DKH2), are used to obtain geometries and chemical reaction energies for a series of ruthenium complexes in B3LYP/def2‐TZVP calculations. Specifically, the reaction energies of reduction (A‐F), isomerization (G‐I), and Cl− negative trans influence in relation to NH3 (J‐L) are considered. The ECP and DKH2 approaches provided geometric parameters close to experimental data and the same ordering for energy changes of reactions A‐L. From geometries optimized with ECP, the electronic energies are also determined by means of the same ECP and basis set combined with the computational methods: MP2, M06, BP86, and its derivatives, so as B2PLYP, LC‐wPBE, and CCSD(T) (reference method). For reactions A‐I, B2PLYP provides the best agreement with CCSD(T) results. Additionally, B3LYP gave the smallest error for the energies of reactions J‐L. © 2017 Wiley Periodicals, Inc.