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QUESTDB_website/static/data/abs/cyanogen_CC3_6-31+G(d).dat

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# Molecule : Cyanogen
# Comment :
# code : CFOUR
# method : CC3,6-31+G(d)
# geom : CC3,aug-cc-pVTZ
# article : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.62 _ _ false
1 1 \Sigma_g^+ 1 1 \Delta_u _ 6.88 _ _ false
1 1 \Sigma_g^+ 1 3 \Sigma_u^+ _ 4.92 _ _ false