# Molecule : Naphthalene # Comment : # code : # method : CC3,aug-cc-pVTZ # geom : CC3/cc-pVTZ # article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 85.8 _ false 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 90.3 _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.63 92.7 _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 84.7 _ false 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.04 92.8 _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.5 _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.32 91.9 _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 90.2 _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 87.5 _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ true 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ true 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ true