2020-03-07 13:12:54 +01:00
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# Molecule : Tetrazine
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# Comment :
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# code : MOLPRO
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# method : NEVPT2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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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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2020-06-24 15:25:19 +02:00
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1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false
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1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.58 _ _ false
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1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 4.61 _ _ true
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1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.95 _ _ false
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1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.56 _ _ false
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1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.63 _ _ false
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1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.62 _ _ false
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1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.15 _ _ true
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1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false
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1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.76 _ _ false
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1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.73 _ _ false
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1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.36 _ _ false
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1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.24 _ _ false
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1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.70 _ _ false
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1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false
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1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.27 _ _ false
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1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.13 _ _ false
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1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.51 _ _ true
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1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.56 _ _ false
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