2020-07-23 17:27:44 +02:00
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# Molecule : Maleimide
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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2020-09-01 17:39:29 +02:00
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# geom : CC3,aug-cc-pVTZ
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2020-09-09 14:51:52 +02:00
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# article : QUEST5-1
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2020-07-23 17:27:44 +02:00
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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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2020-08-13 11:00:49 +02:00
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1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.78 87.6 0.000 false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.51 85.9 _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 88.2 0.025 false
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1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.18 89.1 0.373 false
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1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 89.1 0.034 false
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1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.56 96.3 _ false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.4 _ false
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1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 96.9 _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.31 96.1 _ false
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