. 2020 Mar 2;124(12):2449–2459. doi: 10.1021/acs.jpca.0c00888

Table 2. Average Ru–N Distances (Å) and N–Ru—N Bond Angles (deg) for [Ru(bpy)₃]²⁺ and [Ru(bpy)₃]⁺ Compared with Crystallographic Literature Data¹⁰⁶^,^a.

	[Ru(bpy)₃]²⁺			[Ru(bpy)₃]⁺
parameter	M06/6-311+G(d,p)	B3LYP	exp¹⁰⁶ X-ray crystallography	M06/6- 311+G(d,p)	M06/TZ2P	B3LYP	B3LYP (13% HF)
Bond Distance (Å)
d(Ru–N)	2.081(0)	2.096(0)	2.065(2)	2.069(0)	2.069(0)	2.084(0)	2.109(0)
Bond Angle (deg)
∠N–Ru–N′	78.0(0)	77.9(0)	78.7(1)	78.4(0)	78.4(0)	77.9(0)	78.3(0)
∠N–Ru–N″	88.2(0)	88.5(1)	89.1(1)	89.8(0)	90.2(2)	88.5(1)	89.8(1)
∠N–Ru–N‴	173.3(1)	173.0(0)	173.0(1)	172.3(2)	172.1(2)	173.0(0)	172.3(1)
∠N′–Ru–N″	97.1(1)	96.8(4)	96.3(1)	96.2(1)	96.0(1)	97.0(0)	96.2(0)

Values calculated using B3LYP/def2-TZVP with reduced Hartree–Fock exact exchange (13% HF; see text) are also listed for the charge-reduced [Ru(bpy)₃]⁺ ion. Atom labels are shown in Figure 2. Parenthesized values are standard deviations in units of the last quoted digit.

Table 2. Average Ru–N Distances (Å) and N–Ru—N Bond Angles (deg) for [Ru(bpy)3]2+ and [Ru(bpy)3]+ Compared with Crystallographic Literature Data106,a.

Table 2. Average Ru–N Distances (Å) and N–Ru—N Bond Angles (deg) for [Ru(bpy)₃]²⁺ and [Ru(bpy)₃]⁺ Compared with Crystallographic Literature Data¹⁰⁶^,^a.