When comparing the maxima (E max ) of the lowest-energy intense bands of the broadened spectra (Fig. ), we see now the following order: Ama + > Ada-CN + > Ada + (see the second column in Tab 2). Thus, Ada-CN + and Ada + switch places in comparison with the ordering of Tab. 1. It should be noted though that there the difference between Ada-CN + and Ada + is very small, ∼0.02 eV, at the ROOM3/CISD level (see the last column of Tab. 1) as mentioned above. (results from ref. ), and (c) Ada-CN + , computed at the ROOM3/CISD(9 × 10), ROOM3/CISD(9×10), and ROOM3/CISD(12×10), respectively. The bands marked by symbols were used to select initial state for SH calculations: An energy window of eV (*) was used for Ama + , and energy windows of (*) eV and (∆) eV for Ada-CN + (see text for further details). For Ada + , excitation to the D 3 /D 4 states (*) was considered.