2020-01-07 15:50:59 +01:00
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# Molecule : Ketene
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# Comment :
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2020-01-12 17:34:32 +01:00
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# code : Dalton
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2020-01-07 15:50:59 +01:00
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# method : CC3(Full),d-aug-cc-pVQZ
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2020-01-10 16:16:39 +01:00
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# geom : CC3,aug-cc-pVTZ
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2020-01-08 11:10:57 +01:00
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# DOI : 10.1021/acs.jctc.8b00406,true
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2020-01-07 15:50:59 +01:00
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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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2020-03-27 14:35:01 +01:00
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1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false
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1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false
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1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.17 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.82 _ _ false
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1 1 A_1 2 3 A_2 (\pi \rightarrow 3p) 7.14 _ _ false
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