2020-01-19 17:40:54 +01:00
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# Molecule : Carbon monoxide
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2019-12-18 16:52:13 +01:00
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# Comment :
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2019-12-18 19:32:28 +01:00
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# code : MRCC
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2020-02-03 15:51:17 +01:00
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# method : TBE,CBS
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2019-12-18 19:28:00 +01:00
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# geom : CC3,aug-cc-pVTZ
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2019-12-18 17:29:04 +01:00
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# DOI : 10.1021/acs.jctc.8b00406
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2019-12-18 16:52:13 +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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2020-05-22 12:14:45 +02:00
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1 1 \Sigma 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.084 false
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1 1 \Sigma 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false
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1 1 \Sigma 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false
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1 1 \Sigma 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false
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1 1 \Sigma 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.200 false
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1 1 \Sigma 2 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false
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1 1 \Sigma 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
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1 1 \Sigma 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false
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1 1 \Sigma 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false
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1 1 \Sigma 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false
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1 1 \Sigma 2 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false
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