Table 4.

Vertical excitation energies (eV) of the first $n\to {\pi }^{*}$ electronic transition and atomic charges (a.u.) of the Fm–W complex shown in Figure 1 at the B3LYP/6‐31+G* geometry.

		${\omega }_{n\to \pi *}$	${\omega }_{n\to \pi *}$	$\Delta {\omega }_{n\to \pi *}$
	qOW	(gas phase)	(water complex)
cc‐pVTZ	−0.723	5.5312	5.7816	0.2504
6‐31+G*	−0.726	5.5517	5.8136	0.2619
6‐311++G**	−0.726	5.4526	5.7163	0.2637
aug‐cc‐pVTZ	−0.730	5.4184	5.6946	0.2762

The effect of the basis set at fixed geometry on the charge and excitation energies is shown