# Molecule : Nitrosomethane # Comment : # code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Energies (eV) ####################### ####################### ############### # Number Spin Symm Number Spin Symm E_abs 1 1 A_1 1 1 A'' 1.96 1 1 A_1 1 1 A' 5.76 1 1 A_1 2 1 A' 6.31 1 1 A_1 1 3 A'' 1.14 1 1 A_1 1 3 A' 5.51 1 1 A_1 2 1 A'' 1.69