“…We have employed the LANL2DZ [25] basis set for the Pt atoms, which uses relativistic effective core potentials (ECP) to reduce the number of electrons explicitly considered in the calculation, and 6-311++G** basis set for the H atoms. The ECP parameters for platinum and the basis set, as well as similar basis sets to the one employed in this study for the hydrogen have been successfully used in many previous studies [7,11,12,13,21]. To examine the effect of the choice of the exchange-correlation functional, we have calculated the properties of H and Pt dimers and those of PtH diatomic molecule by using different functionals: We have employed PW91PW91 [26] and BPW91 [26,27] functionals within the generalized gradient approximation (GGA), SVWN5 [28] functional within the local density approximation (LDA), and B3LYP [26,29] and B98PW91 [26,30] methods as hybrid functionals.…”