2020-07-23 17:27:44 +02:00
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# Molecule : Hexatriene
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# Comment :
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# code :
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# method : SCS-CC2,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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
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2020-08-10 11:51:31 +02:00
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ true
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2020-08-13 11:00:49 +02:00
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1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.88 _ _ false
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1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.05 _ _ false
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2020-09-10 16:07:35 +02:00
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1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false
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1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false
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