2019-12-17 14:02:27 +01:00
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# Molecule : Dinitrogen
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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 14:02:27 +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 14:02:27 +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 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.44 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false
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1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false
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1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.67 _ _ false
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1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.07 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.97 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.78 _ _ false
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