2020-01-07 15:50:59 +01:00
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# Molecule : Nitrosomethane
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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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2020-09-04 14:19:53 +02:00
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# DOI : 10.1021/acs.jctc.8b00406
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2020-01-07 15:50:59 +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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2020-05-22 12:14:45 +02:00
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1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false
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1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true
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1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.36 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.14 _ _ false
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1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.52 _ _ false
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