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STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS | Iswanto | Indonesian Journal of Chemistry 21442 40528 1 PB

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Fig 1. The simulation box partition in the QMCF MD method. The metal ion is located at the center of the box [5]
Table 2. Interaction energies of Ir3+-n(H2O) and Ir-O distance of SBKJC VDZ ECP basis set at various ab initio theory level
Table 4. Maximum (rM,Å) and Minimum (rm,Å) peak of The Radial Distribution Function (gIr(III)-O) and The average Coordination Number of First (CNav,1) and Second Hydration Shell (CNav,2) of Ir3+ ion in water by QMCF MD Simulations

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