2020-02-05 09:53:40 +01:00
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# Molecule : Glyoxal
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# Comment :
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2020-02-10 16:01:33 +01:00
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# code : MOLPRO
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2020-02-05 09:53:40 +01:00
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# method : NEVPT2,aug-cc-pVTZ
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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 09:53:40 +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) 2.90 _ _ false
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1 1 A_g 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false
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1 1 A_g 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ true
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1 1 A_g 2 1 B_g (n \rightarrow \pi^\star) 6.64 _ _ false
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1 1 A_g 1 1 B_u (n \rightarrow 3p) 7.84 _ _ false
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1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false
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1 1 A_g 1 3 B_g (n \rightarrow \pi^\star) 3.99 _ _ false
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1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false
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1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 6.33 _ _ false
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