It is out of the scope of this paper to discuss the photophysics of BA until T1 is populated. The reader interested in this aspect may check Ref. . Here, our focus is the phosphorescence simulation. Thus, we assumed the 3 n* T1 minimum is prepared at its vibrational ground state. Under this condition, the simulated BA phosphorescence spectrum in the gas phase is shown in Figure . It is compared with the experimental phosphorescence spectrum in vapor . The theoretical spectrum shows no vibrational structure as expected for NEA and is redshifted due to the TDDFT treatment.