2020-02-04 15:25:05 +01:00
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# Molecule : Acrolein
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# Comment :
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2020-02-10 16:01:33 +01:00
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# code : MOLPRO
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2020-02-04 15:25:05 +01:00
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# method : NEVPT2,aug-cc-pVTZ
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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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2020-02-07 10:08:36 +01:00
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# DOI : 10.1021/acs.jctc.9b01216
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2020-02-04 15:25:05 +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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2020-03-27 14:35:01 +01:00
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1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.76 _ _ false
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1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false
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1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 7.16 _ _ false
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1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.05 _ _ false
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1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
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1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
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1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false
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1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.83 _ _ false
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