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 |