2020-02-05 10:26:15 +01:00
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# Molecule : Propynal
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# Comment :
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2020-02-10 16:01:33 +01:00
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# code : CFOUR
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2020-02-05 10:26:15 +01:00
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# method : CCSDT,6-31+G(d)
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2020-02-10 16:01:33 +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#3,0
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2020-02-05 10:26:15 +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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2020-02-05 10:26:15 +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} (n \rightarrow \pi^\star) 3.87 _ _ false
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1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.73 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.54 _ _ false
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1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.47 _ _ false
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