2020-07-23 17:27:44 +02:00
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# Molecule : Naphthalene
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# Comment :
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# code :
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# method : CCSD(2),aug-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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2020-07-29 16:36:14 +02:00
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1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.55 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false
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2020-07-23 17:27:44 +02:00
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1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.33 _ _ false
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2020-07-29 16:36:14 +02:00
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1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false
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2020-08-10 11:51:31 +02:00
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true
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2020-07-29 16:36:14 +02:00
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1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.34 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.29 _ _ false
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2020-08-10 11:51:31 +02:00
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1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true
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2020-07-29 16:36:14 +02:00
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1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.39 _ _ false
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1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.57 _ _ false
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2020-07-23 17:27:44 +02:00
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1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false
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2020-08-10 11:51:31 +02:00
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1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ true
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1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ true
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1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true
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1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true
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1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ true
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1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ true
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1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true
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1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ true
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