2020-07-23 17:27:44 +02:00
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# Molecule : Nitroxyl
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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2020-09-01 17:39:29 +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#5,0
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2020-07-23 17:27:44 +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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2020-08-13 11:00:49 +02:00
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 93.2 0.000 false
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2020-07-23 17:27:44 +02:00
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1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.26 0.3 0.000 false
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2020-08-13 11:00:49 +02:00
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1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.26 92.4 0.038 false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 98.5 _ false
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