2020-04-30 15:20:39 +02:00
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# Molecule : \ce{HCP}
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# Comment :
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# code :
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# method : CCSDTQ,6-31+G(d)
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2020-08-31 09:47:12 +02:00
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# geom : CC3,aug-cc-pVTZ
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2020-05-13 16:25:11 +02:00
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# DOI : 10.1021/acs.jctc.0c00227
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2020-04-30 15:20:39 +02:00
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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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2020-06-05 16:09:47 +02:00
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1 1 \Sigma^+ 1 1 \Sigma^- _ 5.18 _ _ false
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1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false
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1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.46 _ _ false
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1 1 \Sigma^+ 1 3 \Delta _ 4.39 _ _ false
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