Table 2. Ensembles of trajectories used in the dynamical simulations, with active space used, number of trajectories excited to S₂ and S₃, total number of trajectories propagated, number of states averaged in the CASSCF calculation, maximum propagation time and energy restrictions.

	Ensemble
	I	II	III	IV
CASSCF	(14,10)	(14,10)	(14,10)	(12,9)
S2 excitation	26	64	37	28
S3 excitation	23	56	27	12
Total	49	120	64	40
State averaging	SA4	SA7	SA7	SA7
t max [fs]	600	1000	1000	500
Restrictions	—	—	6.52–6.66 eV	—