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),aug-cc-pVDZ
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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 15:13:46 +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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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false
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2020-01-18 17:00:16 +01:00
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false
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2020-01-14 14:07:11 +01:00
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false
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2020-02-19 17:14:27 +01:00
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false
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2020-01-07 15:13:46 +01:00
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false
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2020-01-14 14:07:11 +01:00
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false
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2020-01-07 15:13:46 +01:00
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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) 6.09 _ _ false
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1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.91 _ _ false
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2020-01-18 17:00:16 +01:00
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1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.84 _ _ false
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1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.97 _ _ false
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2020-01-07 15:13:46 +01:00
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1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false
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