2019-12-16 13:50:53 +01:00
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# Molecule : Cyclopropene
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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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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2019-12-16 15:50:39 +01:00
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)_ 92.8 0.001 false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 95.1 0.071 false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.0 _ false
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1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)_ 98.9 _ false
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