2020-03-28 16:08:10 +01:00
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# Molecule : Tetrazine
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# Comment :
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# code :
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# method : TBE,CBS
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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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2020-03-28 16:08:10 +01:00
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# DOI : 10.1021/acs.jctc.8b01205
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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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2020-04-02 17:13:15 +02:00
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1 1 A_g 2 1 A_g _ 4.60 1 _ false
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1 1 A_g 1 1 B_{3g} _ 6.14 1 _ false
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1 1 A_g 1 3 B_{3g} _ 5.51 6 _ false
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