2020-02-05 20:01:38 +01:00
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# Molecule : Pyridine
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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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2020-02-05 20:01:38 +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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2020-02-05 20:01:38 +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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1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.15 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.31 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.29 _ _ false
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2020-03-05 14:53:51 +01:00
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1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false
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1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.99 _ _ false
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1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.86 _ _ false
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2020-02-05 20:01:38 +01:00
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1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.83 _ _ false
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2020-03-05 14:53:51 +01:00
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1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.45 _ _ false
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1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 6.97 _ _ false
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2020-02-05 20:01:38 +01:00
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.60 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.88 _ _ false
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1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.19 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.33 _ _ false
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1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.29 _ _ false
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