Table 3. Root Mean Square Deviation Values (ϵ_RMSD) of NCO Geometry Optimized in Presence of Four H₂O and PCM^a.

	ϵRMSD (Å)
	N|···C	C=O	backbone
PM6-DH+	0.009	0.003	0.152
PBE-D3	0.028	0.004	0.026

^aLeft: Heavy atoms. Middle: Only the two atoms in the N–C bond. Right: Only the two atoms in the C=O bond.