2020-02-04 14:25:11 +01:00
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# Molecule : Cyclopropenone
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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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2020-02-04 14:25:11 +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 B_1 (n \rightarrow \pi^\star) 4.13 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.5 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.22 _ _ false
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1 1 A_1 2 1 B_2 _ 6.1 _ _ false
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1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.1 _ _ true
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