2020-02-15 17:40:52 +01:00
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# Molecule : Nitrosomethane
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# Comment :
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2020-02-27 10:23:37 +01:00
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# code : MRCC
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2020-02-15 17:40:52 +01:00
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# method : CIS(D∞),aug-cc-pVTZ
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2020-02-15 17:43:30 +01:00
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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#1,0
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2020-02-15 17:40:52 +01:00
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2020-10-08 18:36:03 +02:00
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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2020-02-15 17:40:52 +01:00
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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2020-05-22 12:14:45 +02:00
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false
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2020-09-22 14:21:57 +02:00
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1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false
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2020-05-22 12:14:45 +02:00
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
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