2020-02-12 18:41:24 +01:00
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# Molecule : Triazine
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# Comment :
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2020-02-14 11:23:53 +01:00
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# code : CFOUR
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2020-02-12 18:41:24 +01:00
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# method : CC3(FC),6-31+G(d)
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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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2020-02-14 11:23:53 +01:00
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# DOI : 10.1021/acs.jctc.9b01216,true
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2020-02-12 18:41:24 +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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2020-08-25 17:49:07 +02:00
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1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false
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1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false
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1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false
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1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false
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1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false
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1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false
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1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false
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1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false
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1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false
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1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false
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1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false
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1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false
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1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false
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1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false
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