Figure 5.
An and NO3 partial charges calculated with NBO in [An(NO3)]2+ in gas and aqueous phases with the Stuttgart RSC 1997 ECP and basis set, including all diffuse basis functions for the actinides, with the 6-31G* and 6-311++G** basis sets for oxygen and nitrogen, and the B3LYP and PBE0 functional. (Numerical labels shown correspond to values obtained with PBE0 and 6-311++G**. Lines are included as a visual aid, and do not represent function continuity.)