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13 lines
879 B
Plaintext
13 lines
879 B
Plaintext
# Molecule : Propynal
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# Comment :
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# code :
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# method : experimental,CBS
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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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} (n \rightarrow \pi^\star) 3.24 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 2.99 _ _ false
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