2020-04-30 15:20:39 +02:00
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# Molecule : Difluorodiazirine
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# Comment :
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# code :
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# method : TBE(FC),aug-cc-pVTZ
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2020-08-31 09:47:12 +02:00
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# geom : CC3,aug-cc-pVTZ
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2020-05-13 16:25:11 +02:00
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# DOI : 10.1021/acs.jctc.0c00227
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2020-04-30 15:20:39 +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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1 1 A_1 1 1 B_1 _ 3.74 93.1 _ false
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1 1 A_1 1 1 A_2 _ 7.00 91.4 _ false
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1 1 A_1 1 1 B_2 _ 8.52 93.3 _ false
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1 1 A_1 1 3 B_1 _ 3.03 98.2 _ false
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1 1 A_1 1 3 B_2 _ 5.44 98.9 _ false
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1 1 A_1 2 3 B_1 _ 5.80 98.4 _ false
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