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15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
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# Molecule : Propynal
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# Comment :
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# code :
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# method : CIS(D),aug-cc-pVTZ
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# geom :
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# DOI :
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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 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false
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1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false
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1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false
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1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false
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