2020-02-09 14:04:10 +01:00
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# Molecule : Glyoxal
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# Comment :
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# code :
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2020-02-10 13:11:19 +01:00
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# method : TBE,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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2020-02-10 16:04:09 +01:00
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# DOI : 10.1021/acs.jctc.9b01216
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2020-02-09 14:04:10 +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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1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false
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1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 88.3 _ false
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2020-03-19 16:26:51 +01:00
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1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ true
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2020-02-09 14:04:10 +01:00
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1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 83.9 _ false
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1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.78 91.7 0.095 false
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1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.50 97.6 _ false
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1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.91 97.4 _ false
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1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 98.5 _ false
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1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 98.8 _ false
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