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. 2024 May 7;63(20):9221–9236. doi: 10.1021/acs.inorgchem.4c00794

Table 3. Density (ρ), its Laplacian (∇2ρ), Potential Energy Density (V), Lagrankian Kinetic Energy Density (G), Total Energy density (H) in Atomic Units for the BCPs Labelled in Figures 11, S14 and S15.

compound BCP ρ 2ρ V G H type
1 a 0.0191 0.0513 –0.0138 0.0133 –0.0005 RgB
b 0.0439 0.1179 –0.0429 0.0362 –0.0067 Coord.
c 0.0256 0.0668 –0.0235 0.0201 –0.0035 Ag···Ag
2 a 0.0182 0.0493 –0.0129 0.0126 –0.0003 RgB
b 0.0403 0.1076 –0.0383 0.0326 –0.0057 Coord.
c 0.0245 0.0634 –0.0220 0.0189 –0.0031 Ag···Ag
3 a 0.0177 0.0483 –0.0124 0.0122 –0.0002 RgB
b 0.0516 0.1344 –0.0524 0.0430 –0.0094 Coord.
c 0.0261 0.0660 –0.0236 0.0200 –0.0036 Ag···Ag