Table 2.

Hydrogen BDEs calculated for the intermediates in Fig. 2 with a deprotonated group, either the amino-terminal or the side chain of Tyr164

Complex	$\mathrm{\Delta }{E}_{\text{Deprot.}}^{\text{BDE}}$
	NH${}^{-}$	O${}^{-}$
[Cu–OOH]${}^{2+}$	266.5	–
[Cu–OO]${}^{+}$	302.4	297.9
[Cu–OH]${}^{3+}$	387.6
[Cu–O]${}^{2+}$	468.7	467.5
[Cu–OH]${}^{2+}$	308.3
[Cu–O]${}^{+}$	433.9	449.2

All calculations were carried out with the TPSS-D3 functional and the def2-TZVPP basis sets, based on structures optimised with TPSS-D3/def2-SV(P). They were performed in a COSMO continuum solvent with a dielectric constant of 4.0