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13 lines
854 B
Plaintext
13 lines
854 B
Plaintext
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# Molecule : Thioacrolein
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],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^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
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1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
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