8.610 101.70 20.458 101.7 DFT-D 8.626 12.709 20.344 102.1 0.104 Deviation 0.2 −0.6 −0.6 0.4 *The RMSD is the root mean squared deviation in the atomic positions of a matching cluster of 15 molecules in the experimental and optimised crystals according to the crystal similarity tool in the Mercury software program16.
For crystallisation condition screening, the first two of these three processes are the most important as the aim is to identify conditions that can be optimised for crystal growth rather than to produce diffraction quality crystals.
A 'crystal calculation' refers to a DFT-D optimisation of the crystal structure in which the crystal structure, comprising the molecular geometry, the molecular orientation and the unit cell dimensions were fully optimised.
The total energies of TiO2 (I21/and) [22] and SnO2 (P42/mnm) [23] were obtained after their crystal structures were optimised by the same computational methods previously described.
Each crystal structure was first fully geometry optimised, as described in the computational details section.
This familiar pattern of the dysprosium compound showing the largest Ueff in a series is likely due to DyIII's status as a Kramers ion (with an odd number of electrons), whereby the ground state is always bi-stable in any crystal field environment, though not necessary optimised to separate the high magnitude m J states from others.
The three missing residues, Gly135, Gly136, and Glu137, in the crystal structure of bMGL were modelled and optimised in YASARA (Fig. S6) [44].
For piperidine, crystal packing similarities [43,66] of the experimental and optimised structures were between 0.021 and 0.037 Å, confirming that the rigid-body assumption is reasonable.
The DFT optimised structure is in excellent agreement with the X-ray crystal structure of the complex and time-dependent DFT calculations have been used to probe the nature of the transitions observed in the electronic absorption spectrum.
These small differences in eigenvalue probably originate from the use of the crystal structure data that do not precisely represent the optimised gas-phase geometry.
