Verification of structural and electrostatic properties obtained by the use of different pseudoatom databases.

The article presents a study of the electrostatic and structural properties incurred with different pseudoatom databases. Structure refinement was performed using aspherical scattering factors calculated from the transferable aspherical atom model (TAAM) and TAAMs were compared to experimental multipolar and theoretical models computed from density functional theory (DFT) calculations. Results showed that structural properties incurred from different database models are the same with each other.