2020-07-23 17:27:44 +02:00
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# Molecule : Aza-naphthalene
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# Comment :
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# code :
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# method : TBE(FC),aug-cc-pVTZ
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2020-09-01 17:39:29 +02:00
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# geom : CC3/cc-pVTZ
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2020-09-09 14:51:52 +02:00
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# article : QUEST5-1
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2020-07-23 17:27:44 +02:00
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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_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false
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2020-08-10 11:51:31 +02:00
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1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ true
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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{V};n \rightarrow \pi^\star) 5.34 _ _ false
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2020-08-10 11:51:31 +02:00
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1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ true
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2020-07-23 17:27:44 +02:00
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 _ _ false
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2020-08-10 11:51:31 +02:00
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ true
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1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 _ _ true
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1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ true
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