2020-02-05 17:54:32 +01:00
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# Molecule : Pyrazine
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# Comment :
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# code :
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2020-03-20 10:32:24 +01:00
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# method : experimental,CBS
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2020-02-10 16:01:33 +01:00
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# geom : CC3,aug-cc-pVTZ
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2020-02-07 10:08:36 +01:00
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# DOI : 10.1021/acs.jctc.9b01216
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2020-02-05 17:54:32 +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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2020-06-20 13:33:39 +02:00
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1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 3.93 _ _ false
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1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.8 _ _ false
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1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.19 _ _ false
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1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.5 _ _ false
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1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.33 _ _ false
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1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.04 _ _ false
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1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.4 _ _ true
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2020-06-20 13:37:53 +02:00
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1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.2 _ _ false
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2020-06-20 13:33:39 +02:00
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1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 4.49 _ _ false
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