2020-01-07 14:59:38 +01:00
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# Molecule : Carbon monoxide
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# Comment :
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2020-01-12 17:34:32 +01:00
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# code : Dalton
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2020-01-07 14:59:38 +01:00
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# method : CC3(Full),d-aug-cc-pV5Z
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2020-01-10 16:16:39 +01:00
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# geom : CC3,aug-cc-pVTZ
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2020-09-04 14:19:53 +02:00
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# DOI : 10.1021/acs.jctc.8b00406
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2020-01-07 14:59:38 +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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2020-05-27 10:00:13 +02:00
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1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false
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1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false
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1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false
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1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 10.74 _ _ false
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1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.35 _ _ false
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1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.48 _ _ false
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1 1 \Sigma^+ 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false
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1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
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1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false
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1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false
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1 1 \Sigma^+ 2 3 \Sigma^- (\mathrm{R}) 10.35 _ _ false
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