2019-12-17 15:25:31 +01:00
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# Molecule : Nitrosomethane
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# Comment :
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2019-12-18 19:32:28 +01:00
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# code : Dalton
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2019-12-17 15:25:31 +01:00
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# method : CC3,aug-cc-pVDZ
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2019-12-18 19:28:00 +01:00
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# geom : CC3,aug-cc-pVTZ
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2019-12-18 17:29:04 +01:00
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# DOI : 10.1021/acs.jctc.8b00406
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2019-12-17 15:25:31 +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) 2.00 _ _ false
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1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true
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1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.20 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.13 _ _ false
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1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.54 _ _ false
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