2020-06-26 18:35:38 +02:00
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# Molecule : Dinitrogen
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom :
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2020-09-04 15:16:54 +02:00
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# DOI : 10.1021/acs.jpclett.9b03652
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2020-06-26 18:35:38 +02:00
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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 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false
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1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false
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1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false
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1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false
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1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false
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