Ab initio QM/MM molecular dynamics simulations of Ru3+ in aqueous solution

An octahedral solvate complex with coordination number of 6/10 for first/second shell results from the QM/MM simulation, with average Ru3+-O distance 2.10 Å for the first shell. The pair potential simulation gives strongly wrong results, the inclusion of three-body effects corrects many, but not all of the errors.