Open-shell singlet and triplet states are essentially degenerate with an energy difference of less than 3 kJ/mol, independent of the functional or the method. The reaction energies are in good agreement with what was found before for the same LPMO (ranging from -22 kJ/mol to -40 kJ/mol). The reaction barrier is 68 kJ/mol (55 kJ/mol for TPSS)