2020-07-23 17:27:44 +02:00
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# Molecule : Cyclopentadienethione
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# Comment :
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# code :
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2020-09-09 18:19:27 +02:00
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# method : TBE,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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2020-09-20 17:53:58 +02:00
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# set : QUEST#5,0
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2020-07-23 17:27:44 +02:00
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2020-09-22 10:05:05 +02:00
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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2020-07-23 17:27:44 +02:00
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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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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.70 87.2 _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.63 85.3 0.000 false
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2020-08-10 11:51:31 +02:00
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1 1 A_1 1 1 B_1 (\mathrm{V};double) 3.16 1.1 0.000 true
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2020-07-23 17:27:44 +02:00
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1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 89.2 0.378 false
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2020-08-10 11:51:31 +02:00
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1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.43 51.7 0.003 true
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2020-07-23 17:27:44 +02:00
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 97.0 _ false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.88 97.1 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.51 98.1 _ false
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2020-08-10 11:51:31 +02:00
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1 1 A_1 1 3 B_1 (\mathrm{V};double) 3.13 4.2 _ true
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