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12 lines
712 B
Plaintext
12 lines
712 B
Plaintext
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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : ADC(2.5),aug-cc-pVTZ
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# geom :
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# set : QUEST#3,2
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
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1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 3.21 _ _ false
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