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13 lines
858 B
Plaintext
13 lines
858 B
Plaintext
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# Molecule : Formaldehyde
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# Comment :
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# code :
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# method : exFCI,6-31+G(d)
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# geom :
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# DOI : 10.1021/acs.jctc.8b01205
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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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false
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1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false
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