2019-12-18 16:52:13 +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 : MRCC
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2020-09-09 13:31:44 +02:00
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# method : TBE(Full),CBS
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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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2020-09-09 14:39:46 +02:00
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# article : 10.1021/acs.jctc.8b00406
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2019-12-18 16:52:13 +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 (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false
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1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.30 92.2 _ false
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2020-06-15 17:00:23 +02:00
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1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.458 false
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2020-05-22 12:14:45 +02:00
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1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.95 92.8 0.296 false
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1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false
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1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 98.4 _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.88 99.3 _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.65 98.8 _ false
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