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22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
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# Molecule : Carbon monoxyde
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# Comment :
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# code :
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# method : TBE(FC),aug-cc-pVTZ
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# geom :
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# DOI :
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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 (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false
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1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 _ _ false
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1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false
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1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false
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1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
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1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false
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1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false
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1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 _ _ false
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1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false
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