2020-02-13 15:20:35 +01:00
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# Molecule : Propynal
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# Comment :
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2020-02-14 11:23:53 +01:00
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# code : Q-Chem
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2020-02-13 15:20:35 +01:00
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# method : ADC(2),aug-cc-pVTZ
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2020-03-05 14:53:51 +01:00
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# geom : CC3,aug-CC-pVTZ
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2020-09-04 14:19:53 +02:00
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# DOI : 10.1021/acs.jctc.9b01216
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2020-02-13 15:20:35 +01:00
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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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2020-05-22 12:14:45 +02:00
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false
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1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.73 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.67 _ _ false
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