These calculations were performed in the ADF engine of AMS2021. The generalized gradient approximation (GGA) PBE functional was used for this task along with the Slater-type orbital (STO)-DZ basis set for H, N, and C atoms, and STO-TZP for Cf, O, and I atoms. Scalar relativistic effects were included using the ZORA approximation as implemented in ADF. For those calculations involving surrounding counter ions, the position of iodide anions were constrained to simulate the crystal packing.