2020-09-10 16:07:35 +02:00
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# Molecule : Diazirine
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom :
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# article : QUEST5-1
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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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2020-09-15 09:32:40 +02:00
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1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.11 92.5 0.002 false
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2020-09-10 16:07:35 +02:00
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.31 90.9 _ true
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2020-09-15 09:32:40 +02:00
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.45 93.5 0.000 false
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2020-09-10 16:07:35 +02:00
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1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.04 93.8 0.132 false
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1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.51 98.2 _ false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 98.8 _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.13 98.3 _ false
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1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.83 98.4 _ true
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