. 2023 Nov 21;62(48):19433–19445. doi: 10.1021/acs.inorgchem.3c02329

Table 4. Relative Energies (kJ/mol) of the Five Structures in Figure 7 Calculated with Either r²SCAN or TPSSh and the Larger def2-TZVP Basis Set (TZ) or with the Original def2-SV(P) Basis Set (SV) and with the Surrounding Protein and Water Molecules Relaxed (Relax).

DFT	protonation	BS	SV	TZ	SV-relax
r²SCAN	S2B(3)	2467	0	0	0
	S2B(5)	2467	9	7	20
	Fe2	2358	26	26	29
	S3A(5)	2467	43	41	54
	C3457	2468	61	64	62
TPSSh	S2B(3)	1256	0	0	0
	S2B(5)	1256	6	–1	12
	Fe2	2358	32	30	37
	S3A(5)	2468	42	31	46
	C3457	1256	35	32	36

Table 4. Relative Energies (kJ/mol) of the Five Structures in Figure 7 Calculated with Either r2SCAN or TPSSh and the Larger def2-TZVP Basis Set (TZ) or with the Original def2-SV(P) Basis Set (SV) and with the Surrounding Protein and Water Molecules Relaxed (Relax).