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

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# Molecule : Diacetylene
# Comment :
# code : CFOUR
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 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^- _ 5.33 _ _ false
1 1 \Sigma_g 1 1 \Delta_u _ 5.60 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.10 _ _ false
1 1 \Sigma_g 1 3 \Delta_u _ 4.80 _ _ false