. 2021 Mar 16;6(12):8656–8661. doi: 10.1021/acsomega.1c00543

Table 3. Calculated Electron Density ρ, Laplacian of Electron Density ∇²ρ, Local Electronic Energy Density H(r), and ELF Values at the B–Ng Bond Critical Point^a.

molecule	bond	ρ	∇²ρ	H(r)	ELF
B1–X	B–Ar	0.010	0.029	–0.001	0.051
	B–Kr	0.015	0.030	–0.002	0.101
	B–Xe	0.021	0.028	–0.002	0.198
B2–X	B–Ar	0.011	0.031	–0.001	0.052
	B–Kr	0.015	0.031	–0.002	0.095
	B–Xe	0.022	0.029	–0.002	0.197
B3–X	B–Ar	0.010	0.030	–0.001	0.048
	B–Kr	0.014	0.031	–0.000	0.088
	B–Xe	0.019	0.028	–0.001	0.172
B4–X	B–Ar	0.012	0.032	–0.003	0.058
	B–Kr	0.016	0.032	–0.003	0.103
	B–Xe	0.024	0.029	–0.003	0.225
B5–X	B–Ar	0.009	0.024	–0.002	0.043
	B–Kr	0.011	0.024	–0.001	0.075
	B–Xe	0.014	0.021	–0.002	0.144
B6–X	B–Ar	0.007	0.021	–0.002	0.035
	B–Kr	0.010	0.023	–0.003	0.064
	B–Xe	0.014	0.024	–0.003	0.139
B7–X	B–Ar	0.047 (0.045)	0.029 (0.028)	–0.022 (−0.019)	0.262 (0.268)
	B–Kr	0.057 (0.054)	0.004 (0.004)	–0.032 (−0.028)	0.342 (0.358)
	B–Xe	0.065 (0.062)	–0.030 (−0.026)	–0.037 (−0.033)	0.516 (0.526)
B8–X	B–Ar	0.029 (0.017)	0.040 (0.035)	–0.005 (−0.000)	0.218 (0.107)
	B–Kr	0.043 (0.039)	0.018 (0.023)	–0.014 (−0.011)	0.385 (0.361)
	B–Xe	0.058 (0.054)	–0.014 (−0.007)	–0.026 (−0.022)	0.552 (0.545)

All bond critical point values are in au. Values within parentheses refer to the BP86/def2-TZVPP level.

Table 3. Calculated Electron Density ρ, Laplacian of Electron Density ∇2ρ, Local Electronic Energy Density H(r), and ELF Values at the B–Ng Bond Critical Pointa.