The visible spectra of a series of various nitroso dyes have been evaluated by using time-dependent density functional theory approach and explicitly taking into account bulk solvent effects. Using the PBE0 functional with the 6-311++G(3d,3p) atomic basis set, the agreement between theoretical and experimental n -> pi* transition energies is excellent for all nitroso species. The mean absolute error is limited to 0.05 eV and the maximal deviation is 0.21 eV for a set of 22 cases. As a blind test, we have predicted the absorption spectra for unknown species, in order to assess the impact of the atom bound to the NO group. (c) 2006 Elsevier B.V. All rights reserved.