2020-02-15 17:40:52 +01:00
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# Molecule : Carbon monoxyde
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# Comment :
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# code :
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# method : CCSDT-3,aug-cc-pVTZ
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2020-02-15 17:43:30 +01:00
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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2020-02-15 17:40:52 +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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1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false
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1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false
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1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false
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1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false
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1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false
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2020-02-17 12:42:25 +01:00
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1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false
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