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22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Dinitrogen
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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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 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false
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1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 97.2 _ false
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1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 95.9 0.0 false
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1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 9.34 92.2 _ false
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1 1 A_1 1 1 \Pi_u (\mathrm{R}) 9.34 82.9 0.229 false
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1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 9.34 92.8 0.296 false
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1 1 A_1 2 1 \Pi_u (\mathrm{R}) 9.34 87.4 0.0 false
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1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 99.3 _ false
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1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 98.4 _ false
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1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 99.3 _ false
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1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 98.8 _ false
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