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 : CCSDT,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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2020-09-20 17:53:58 +02:00
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# set : QUEST#4,0
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2020-04-30 15:20:39 +02:00
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2020-10-08 18:36:03 +02:00
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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2020-04-30 15:20:39 +02:00
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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2020-10-16 17:34:32 +02:00
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1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.19 _ _ false
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1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false
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1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false
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1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false
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