2019-12-17 15:25:31 +01:00
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# Molecule : Cyclopropene
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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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2020-01-10 16:16:39 +01:00
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# geom : CC3,aug-cc-pVTZ
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2020-09-09 14:39:46 +02:00
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# article : 10.1021/acs.jctc.8b00406
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2019-12-17 15:25:31 +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 (\sigma \rightarrow \pi^\star) 6.45 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.00 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.16 _ _ false
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