Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone

The benefits of combining experimental and computational methods have been
demonstrated by a study of the dynamics and solid-state structure of alpha-benzophenone. Dispersion-corrected and -uncorrected density functional theory
molecular dynamics simulations were used to obtain displacement parameters,
with the dispersion-corrected simulations showing good agreement with the
experimental neutron and X-ray diffraction values. At 70 K, quantum-nuclear
effects resulted in poor values for the hydrogen atoms, but the heavy-atom
values still show excellent agreement, suggesting that molecular dynamics
simulations can be a useful tool for determining displacement parameters where experimental data are poor or limited.