Table 5.

Table showing the change in the correction metrics $\Pi$ and $\sigma$ for computing $\Delta A^{\text{MM}\to \text{QM}}$ in gas-phase, with $\Delta \Pi ={\Pi }^{\text{FM/MM}}-{\Pi }^{\text{C36/MM}}$ and $\Delta \sigma ={\sigma }^{\text{FM/MM}}-{\sigma }^{\text{C36/MM}}$

Mol ID	PM6-D3H4		GFN-2		BLYP/6-31G*		$\omega$B97X-D/def2-SVP
	$\Delta \Pi$	$\Delta \sigma$	$\Delta \Pi$	$\Delta \sigma$	$\Delta \Pi$	$\Delta \sigma$	$\Delta \Pi$	$\Delta \sigma$
G1	0.98	− 0.59	1.33	− 0.94	1.16	− 0.97	1.47	− 1.21
G2	1.15	− 0.59	1.56	− 0.99	0.65	− 0.66	1.49	− 1.43
G3	1.44	− 1.44	2.86	− 1.89	1.60	− 1.10	2.77	− 2.47
G4	1.13	− 0.76	1.02	− 0.76	0.43	0.16	2.13	− 1.53
R-G5${}^{\circ }$	0.24	− 0.03	1.34	− 0.21	− 1.75	4.89	0.04	5.07
S-G5${}^{\circ }$	− 0.51	0.82	0.56	− 0.19	0.23	0.33	0.74	− 0.80
R-G5${}^{+}$	− 1.80	− 0.91	0.73	− 0.90	0.21	0.80	1.43	0.05
S-G5${}^{+}$	0.20	− 0.53	1.43	− 0.94	0.00	0.11	0.94	− 0.51
G6	0.82	− 0.70	1.40	− 1.02	1.55	− 0.78	1.69	− 1.15
G7	− 0.65	1.46	− 0.82	1.48	− 0.24	0.54	− 0.33	0.17