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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# method : CASPT2,aug-cc-pVDZ
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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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2020-09-09 14:39:46 +02:00
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# article : 10.1021/acs.jctc.8b01205
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2020-03-26 16:30:20 +01:00
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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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2020-03-27 14:44:57 +01:00
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1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false
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1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.95 _ _ false
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1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.47 _ _ false
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