# Molecule : Dinitrogen # Comment : # code : # method : CCSDTQ,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 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false