Table 1.

Calculated energies (nm) required to excite an electron from the highest occupied to the lowest unoccupied molecular orbitals (HOMO to LUMO respectively) in Ag(I)-F.

Method	State	In Vacuo (1.92 Å)	SCRF water (2.1327 Å)	15 water (2.395 Å)a
HF/3-21G	CIS	283.15	231.66	289.9
HF/3-21G	TD	287.03	235.15	296.03
SDD	TD	267.58	238.80	257.84
Lan2DZ	CIS	258	238.8	255.67
Lan2DZ	TD	261.69	231.11	260.16

CIS and TD, configuration interaction and time-dependent excited states respectively; HF, Hartree-Fock; SDD, dunning/Huzinaga full double zeta (D95) up to element Ar, followed by Stuttgart/Dresden Effective Core Potentials applied to the remainder of the periodic table; Lan2DZ, D95 V applied to the first row of the periodic table [Dunning/Huzinaga valence double-zeta], and Los Alamos Effective Core Potential with Double Zeta on Na-La.

^a Indicates the water solvation model with each bonded SF molecule surrounded and hydrated by a total of 15 water molecules.