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 : CFOUR
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2020-02-05 09:53:40 +01:00
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# method : CC3,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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2020-03-27 14:35:01 +01:00
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1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false
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1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false
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1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ true
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1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false
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1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false
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1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false
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1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false
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1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false
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1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false
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