# Molecule : Dinitrogen # Comment : # code : Dalton # method : CC3(FC),aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # 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 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.44 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.23 _ _ false 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.14 _ _ false 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.67 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.07 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.97 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.78 _ _ false