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Energy gap for N2 (Nitrogen diatomic)

18 11 02 13 40
singlet - triplet gap

Calculated at QCISD(T)/aug-cc-pVTZ

  singlet triplet difference
Units hartrees kJ mol-1 cm-1 hartrees kJ mol-1 cm-1 hartrees kJ mol-1 cm-1
Electronic Energy -109.381396     -109.112932     0.268464 704.9 58921
zpe (cm-1)   14.0 1167   10.2 854 -0.001425 -3.7 -313
total             0.267039 701.1 58608