. 2018 Jan 4;9:63. doi: 10.1038/s41467-017-02478-0

Table 1.

Experimental and theoretical ionization energies (IE) of acetylacetone to the first ionic state (in eV) for the investigated transitions

Experiment	4.64	6.04			7.14
Transition	D₀ ← S₂	D₁ ← S₁	D₀ ← T₁	D₁ ← T₂	D₀ ← T₁	D₁ ← S₁
at the geometry of	S_0min	S_1min	S_1min	S_1min	T_1min	T_1min
Static	4.43	5.70	5.78	5.77	6.77	6.70
Wigner		5.95 ± 0.39	5.87 ± 0.24	5.91 ± 0.24	6.78 ± 0.54	–
Dynamics	4.45 ± 0.39		5.81 ± 0.42		6.89 ± 0.66

D₀ corresponds to the first ionic state for the configurations (ππ*) (S₂ and T₁) and D₁ corresponds to the first ionic state for the configuration (nπ*) (S₁ and T₂). Static denotes IE computed at selected geometries, Wigner denotes averaged IE (and standard deviations) computed for an ensemble of nuclear geometries sampled from the Wigner distribution at the given geometry. Dynamics denotes averaged IE (and standard deviations) computed at geometries extracted from surface hopping dynamics simulations. For details see Computational methods