2021-03-29 16:33:35 +02:00
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# Molecule : Ketene
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2020-04-30 15:20:39 +02:00
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# Comment :
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# code :
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2021-03-29 16:33:35 +02:00
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# method : CCSD(T)(a)*,aug-cc-pVTZ
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2020-08-31 09:47:12 +02:00
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# geom : CC3,aug-cc-pVTZ
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2021-03-29 16:33:35 +02:00
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# set : QUEST#1,2
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2020-04-30 15:20:39 +02:00
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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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2020-04-30 15:20:39 +02:00
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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2021-03-29 16:33:35 +02:00
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1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.91 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.98 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false
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