2020-03-28 16:08:10 +01:00
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# Molecule : Nitroxyl
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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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2020-09-20 17:53:58 +02:00
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# set : QUEST#2,0
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2020-03-28 16:08:10 +01:00
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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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2020-03-28 16:08:10 +01:00
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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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2020-04-02 17:13:15 +02:00
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1 1 A^\prime 2 1 A^\prime _ 4.32 0 _ false
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