Fig. 4. Top left panel: the PES of breaking a hydrogen bond between two waters by rotating one water around the O–H bond. Top right, bottom left and bottom right panels: change in the x, y and z dipole components during the rotation, respectively. DFT (ωB97X-D/6-311G**) results are shown in dashed orange line and the TensorMol force field results are plotted in solid blue line.
