2020-01-07 15:13:46 +01:00
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# Molecule : Formaldehyde
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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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2020-03-15 17:49:22 +01:00
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# method : CC3(FC),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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2020-09-04 14:19:53 +02:00
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# DOI : 10.1021/acs.jctc.8b00406
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2020-01-07 15:13:46 +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 (n \rightarrow \pi^\star) 3.97 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.22 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.05 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.44 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.30 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.07 _ _ false
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1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.08 _ _ false
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1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.91 _ _ false
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1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.10 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false
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