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13 lines
796 B
Plaintext
13 lines
796 B
Plaintext
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pis} 4.31 4.31 91.3 0.0
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1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pis} _ 3.98 97.9 _
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