2020-06-26 18:35:38 +02:00
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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2020-09-15 10:31:34 +02:00
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# geom : CC3,aug-cc-pVTZ
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2020-09-20 17:53:58 +02:00
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# set : QUEST#3,1
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2020-06-26 18:35:38 +02:00
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2020-10-08 18:36:03 +02:00
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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2020-06-26 18:35:38 +02:00
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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2021-03-29 16:33:35 +02:00
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1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 93.3 0.664 false
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1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.33 94.1 _ false
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1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.67 75.1 _ false
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1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.64 94.1 0.001 false
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1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.80 94.1 0.049 false
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1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.68 93.8 0.055 false
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1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 98.4 _ false
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1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 98.7 _ false
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1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.28 97.9 _ false
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