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. 2023 Oct 30;62(45):18524–18532. doi: 10.1021/acs.inorgchem.3c02716

Table 3. Values of the Laplacian of ρ (∇2ρ × 102, in au), the Potential (V × 102, in au) and Kinetic (G × 102, in au) Energy Densities, and the Total Energy Density (H × 102, in au) Gathered at the BCP That Characterizes the Hg SpB.

complex 2ρ × 102 V × 102 G × 102 H × 102
1 3.67 –0.79 0.86 0.06
2 5.80 –1.17 1.31 0.14
3 7.86 –1.70 1.83 0.13
4 2.48 –0.42 0.52 0.10
5 3.58 –0.64 0.77 0.13
6 9.31 –2.39 2.36 –0.03
7 6.94 –1.73 1.74 0.00
8 2.14 –0.28 0.41 0.13
9 7.66 –1.74 1.83 0.09
10 4.69 –0.79 0.98 0.19
11 8.34 –2.14 2.11 –0.03
12 8.70 –1.94 2.06 0.12
13 4.85 –1.23 1.22 –0.01
14 5.12 –1.26 1.27 0.01
15 10.73 –2.22 2.45 0.23
16 14.11 –4.61 4.07 –0.54
17 10.01 –3.22 2.86 –0.36