2020-03-10 18:31:13 +01:00
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# Molecule : Ethylene
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# Comment :
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# code :
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# method : CCSDTQ,6-31+G(d)
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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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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2020-03-27 14:35:01 +01:00
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1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false
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1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false
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1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false
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1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
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1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false
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1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false
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