States

Orbitals (Coefff.)

Electronic Transition

Transition Energies(nm)/Oscillator strength(f)

Cal

Exp

DA3

S₁

π→π^*

65→67 (0.16965)

66→67 (0.68054)

435.3 (0.2565)

399.4 (0.0856)

S₃

π→π^*

64→67 (0.10319)

65→67 (0.65456)

358.6 (0.2634)

349.6 (0.1028)

S₄

π→π^*

64→67 (0.69073)

66→68 (0.12269)

347.8 (0.0302)

DA

S₁

π→π^*

64→67 (0.25467)

66→67 (0.65896)

467.2 (0.1319)

S₃

π→π^*

62→67 (0.13583)

63→67 (0.66583)

386.9 (0.0068)

S₄

π→π^*

63→67 (0.12788)

64→67 (0.64223)

361.6 (0.4679)