2020-06-26 18:35:38 +02:00
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# Molecule : Tetrazine
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# Comment :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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2020-09-04 15:16:54 +02:00
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# DOI : 10.1021/acs.jpclett.9b03652
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2020-06-26 18:35:38 +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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1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.49 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false
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1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false
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1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.06 _ _ false
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1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false
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1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false
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1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.07 _ _ false
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1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false
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