2020-02-13 15:20:35 +01:00
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# Molecule : Pyrrole
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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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2020-09-15 13:01:50 +02:00
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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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2020-02-13 15:20:35 +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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2020-02-13 15:20:35 +01:00
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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_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.03 _ _ false
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2020-09-22 14:51:38 +02:00
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1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false
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2020-03-27 14:35:01 +01:00
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1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.91 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.71 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.89 _ _ false
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