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23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
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# Molecule : Thiophene
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# Comment :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# set : QUEST#3,2
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.02 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.14 _ _ false
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1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.43 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.17 _ _ true
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.65 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.56 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 5.83 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false
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