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18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
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# Molecule : Thioacetone
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# Comment :
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# code :
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# method : CCSD(2),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 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.41 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.53 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.48 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.58 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.16 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false
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