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QUESTDB_website/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat

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# Molecule : Diacetylene
# Comment :
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# code : CFOUR
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# method : CC3,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,0
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.44 _ _ false
1 1 \Sigma_g 1 1 \Delta_u _ 5.69 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.06 _ _ false
1 1 \Sigma_g 1 3 \Delta_u _ 4.86 _ _ false