2020-09-10 16:07:35 +02:00
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# Molecule : Aza-naphthalene
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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2020-09-15 09:32:40 +02:00
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# geom : CC3,cc-pVTZ
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2020-09-20 17:53:58 +02:00
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# set : QUEST#5,0
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2020-09-10 16:07:35 +02:00
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2020-10-08 18:36:03 +02:00
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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2020-09-10 16:07:35 +02:00
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.11 88.5 _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false
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2021-10-29 15:37:20 +02:00
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1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 _ false
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2020-09-10 16:07:35 +02:00
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.53 87.3 _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.86 84.1 _ false
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2021-10-29 15:37:20 +02:00
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1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.13 82.6 _ true
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2020-09-10 16:07:35 +02:00
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false
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1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 88.5 0.028 true
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2020-09-21 17:03:58 +02:00
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1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 85.3 _ false
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2020-09-10 16:07:35 +02:00
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.89 84.8 _ false
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2020-09-21 17:03:58 +02:00
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1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 90.5 _ false
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2020-09-10 16:07:35 +02:00
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1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 96.5 _ true
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true
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1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true
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1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.77 97.1 _ true
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2021-03-29 16:33:35 +02:00
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1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 96.2 _ true
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2020-09-10 16:07:35 +02:00
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1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.61 95.3 _ true
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1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 96.6 _ true
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 96.6 _ true
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