2020-02-12 18:09:32 +01:00
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# Molecule : Pyrazine
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# Comment :
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2020-02-14 11:23:53 +01:00
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# code : CFOUR
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2020-02-12 18:09:32 +01:00
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# method : CC3(FC),6-31+G(d)
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2020-03-05 14:53:51 +01:00
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# geom : CC3,aug-CC-pVTZ
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2020-02-14 11:23:53 +01:00
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# DOI : 10.1021/acs.jctc.9b01216,true
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2020-02-12 18:09:32 +01:00
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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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2020-03-27 14:35:01 +01:00
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1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false
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1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false
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1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false
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1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false
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1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false
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1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false
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1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false
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1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false
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1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false
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1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false
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1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false
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1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false
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1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false
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1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false
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1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false
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1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false
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1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false
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