2020-02-13 15:20:35 +01:00
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# Molecule : Acetone
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# Comment :
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2020-02-14 11:23:53 +01:00
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# code : Gaussian
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2020-02-13 15:20:35 +01:00
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# method : CIS(D),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{V}; n \rightarrow \pi^\star) 4.51 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
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