2020-03-26 16:30:20 +01:00
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# Molecule : Tetrazine
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# Comment :
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# code :
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2020-03-28 13:23:46 +01:00
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# method : CC3,6-31+G(d)
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2020-08-28 14:14:41 +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#2,0
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2020-03-26 16:30:20 +01:00
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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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2020-03-26 16:30:20 +01:00
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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2020-03-28 13:23:46 +01:00
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1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false
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1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.64 0 _ false
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1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.35 5 _ false
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