Table 3. Quality measures (RSZD, RSCC and RSR) and strain energies (ΔE_QM1) for the quantum-refinement calculations of the FeV cofactor in V-nitro­genase with different interpretations of the bidentate ligand (XO₃), studied with both the new (QRef) and the old (ComQum-X) versions of quantum refinement.

The latter results are from our previous study (Bergmann et al., 2021c ▸). The former results were obtained with w_x = 3 (results with other values are shown in Table S3). The best results are marked in bold.

	RSZD		RSCC		RSR
Ligand	FeV	XO3	FeV	XO3	FeV	XO3	ΔEQM1
QRef
	2.5	0.6	0.999	0.994	0.012	0.025	209
	3.0	1.1	0.999	0.990	0.011	0.031	220
	2.5	1.1	0.999	0.992	0.012	0.028	193
ComQum-X (Bergmann et al., 2021c ▸)
	3.0	1.5	0.999	0.992	0.013	0.028	95.0
	4.0	1.9	0.999	0.987	0.013	0.034	95.6
	3.9	1.7	0.999	0.990	0.013	0.029	95.9