2020-02-09 14:04:10 +01:00
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# Molecule : Diacetylene
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# Comment :
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# code :
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2020-02-10 13:11:19 +01:00
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# method : TBE,CBS
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2020-02-10 16:01:33 +01:00
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# geom : CC3,aug-cc-pVTZ
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2020-02-10 16:04:09 +01:00
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# DOI : 10.1021/acs.jctc.9b01216
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2020-02-09 14:04:10 +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 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 94.4 _ false
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2020-02-10 16:24:27 +01:00
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1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 94.1 _ false
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1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.13 98.5 _ false
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1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false
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