Empirical absorption correction using spherical harmonics, was performed in SCALE3 ABSPACK scaling algorithm within the CrysAlisPro package. Data were merged in XPREP, and structure solution of the three forms
The tailor-made force field is used in a Monte-Carlo parallel-tempering algorithm with statistical convergence control to generate several thousand low-energy structures, which are then further processed at the DFT-D level. In terms of flexibility, the previous record in publicly available studies ...