For QM calculations, ORCA 6.0.1 was used throughout this work. If not stated otherwise, ORCA's default settings are applied. For COSMO-RS, the open source implementation of COSMO-RS by Gerlach et al. was used and denoted as openCOSMO-RS. The ASE software was used to interface with ORCA and allow the integration of the QM-GNNIS model.