atoms. The RESP charges for the system are calculated using Multiwfn, with the recommended settings, as in the Multiwfn user manual (see SI). The MCPB input file is created, taking into account the carbon-metal bonds present in the system, which are not natively recognized. Using the parameters generated by MCPB, a simulation box is then set up, with either one of the 18 preconfigured solvents or any other user-defined solvent. Subsequently, an equilibration script, which follows an extensive heating and cooling procedure as outlined by Wallnöfer et al. , is provided, as well as an input file for a simulation of 100 ns in the NVT ensemble, with T=300K. Supported Solvents and Ions. As part of the PyConSolv package, the solvents shown in Table (SI) have been pre-parametrized and verified that the equilibrated solvent box density at 300K is close to experimentally determined densities. All parametrizations were performed on structures optimized with BP86/def2-SVP/D4 , with the exception of acetonitrile, for which no D4 corrections were used, as the resulting structure was incorrect. For parametrization, antechamber was used, with RESP charges.