. 2022 Dec 21;3(1):131–142. doi: 10.1021/jacsau.2c00552

Table 1. S₀ → S₁ Vertical Transition Energies in eV Computed at TD-DFT Level and Pair of Natural Transition Orbitals (NTOs) Characterizing the Electronic Transitions.

Main pair of natural transition orbitals reflecting the dominant particle-hole excitation character.

Associated natural transition orbital eigenvalue.

Table 1. S0 → S1 Vertical Transition Energies in eV Computed at TD-DFT Level and Pair of Natural Transition Orbitals (NTOs) Characterizing the Electronic Transitions.