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21 lines
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Plaintext
21 lines
2.0 KiB
Plaintext
# Molecule : Dinitrogen
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# Comment :
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# code : MRCC
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# method : CCSDTQ,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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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 (n \rightarrow \pi^\star) 9.32 _ _ false
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1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
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1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false
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1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false
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1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
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1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false
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1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.02 _ _ false
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1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
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1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false
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