tokens: This work was financially supported by the European Research Council (ERC) under the European Unions Horizon 2020 research and innovation programme (grant agreement No 646717, TUNNELCHEM). The authors also acknowledge support for CPU time by the state of Baden-Württemberg through bwHPC and the German Research Foundation (DFG) through grant no. INST 40/467-1 FUGG. Software: DL-FIND (Kästner et al. 2009 ), DL_POLY (Smith et al. 2002 ), Molpro version 2015.1 (Werner et al. 2012 ), NWCHEM 6.6 (Valiev et al. 2010 ).
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