2020-07-23 17:27:44 +02:00
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# Molecule : Benzoquinone
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# Comment :
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# code :
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# method : CC2,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_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ 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{V};n \rightarrow \pi^\star) 0.02 _ _ false
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2020-08-10 11:51:31 +02:00
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1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true
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1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true
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1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ true
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2020-07-29 16:36:14 +02:00
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false
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2020-08-10 11:51:31 +02:00
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ true
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1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ true
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2020-07-29 16:36:14 +02:00
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false
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1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false
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2020-07-23 17:27:44 +02:00
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false
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2020-07-29 16:36:14 +02:00
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1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false
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1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
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