The internal geometries in general agree very well with the experimental values. Already at the one-body level, the RMSD (without hydrogen atoms) between experimental and optimised structure is significantly smaller for our AC(1)-QM/MM calculation than for a plain gas phase calculations (0.016 compared to 0.029 Å, respectively). The addition of two-body corrections further improves the internal geometries, but not by much (reduction in RMSD of 29% ). At least for this set of molecules, the internal geometry does not change significantly when for AC(1)-QM/MM (AC(1)), AC(2)-QM/MM (AC(2)), and plane-wave PBE-D3 (PW) calculations. going from the gas to the condensed phase.