Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2

Fugel, M.; Jayatilaka, D.; Hupf, E.; Overgaard, J.; Hathwar, V.R.; Macchi, P.; Turner, M.J.; Howard, J.A.K.; Dolomanov, O.V.; Puschmann, H.; Iversen, B.B.; Bürgi, H.-B.; Grabowsky, S.

doi:10.1107/S2052252517015548

Figure 6
Difference between neutron ADPs and those from MM/SHADE (top) or HAR refinements (bottom) for rubrene (left), BIPa (middle) and KHOx (right). The basis set was rhf/def2-TZVP, with charges or with a cluster, and the plots were drawn using the PEANUT software (Hummel et al., 1990