2020-02-11 17:43:45 +01:00
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# Molecule : Glyoxal
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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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2020-02-11 17:43:45 +01:00
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# method : CC3(FC),aug-cc-pV5Z
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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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2020-02-11 17:43:45 +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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2020-05-22 12:14:45 +02:00
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1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false
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1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false
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1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.75 _ _ true
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1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false
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1 1 A_g 1 1 B_u (n \rightarrow3p) 7.74 _ _ false
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1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.50 _ _ false
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1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.92 _ _ false
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1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.19 _ _ false
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1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false
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