2020-01-07 15:50:59 +01:00
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# Molecule : Formamide
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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),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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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.64 _ _ false
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2020-01-17 10:49:01 +01:00
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1 1 A_1 1 1 A' (n \rightarrow 3s) 6.79 _ _ true
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2020-01-18 17:43:04 +01:00
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1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ true
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1 1 A_1 3 1 A' (n \rightarrow 3p) 7.43 _ _ true
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2020-01-07 15:50:59 +01:00
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.37 _ _ false
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1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false
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