Table 5. Electron Density (ρBCP, au), Its Laplacian (∇2ρBCP, au), Kinetic Electron Energy Density (GBCP, au), Potential Electron Energy Density (VBCP, au), Total Electron Energy Density (HBCP, au), and the Absolute Ratio of the Kinetic and Potential Electron Energy Densities (−GBCP/VBCP) for (a) NAB–M2 and (b) NAB–M22+ Complexes (M = Ag/Au/Cu).
| complexes | ρBCP | ∇2ρBCP | GBCP | VBCP | HBCP | –GBCP/VBCP |
|---|---|---|---|---|---|---|
| (a) | ||||||
| AAHB–Ag2 | 0.0828 | 0.0947 | 0.1107 | –0.1059 | 0.0048 | 1.0453 |
| AAHB–Au2 | 0.2164 | 0.0196 | 0.1236 | –0.1233 | 0.0003 | 1.0024 |
| AAHB–Cu2 | 0.2365 | 0.0419 | 0.1727 | –0.1546 | 0.0181 | 1.1170 |
| AT–Ag2 | 0.1877 | 0.0012 | 0.1952 | –0.1943 | 0.0009 | 1.0046 |
| AT–Au2 | 0.5883 | 0.0220 | 0.3842 | –0.3622 | 0.0220 | 1.0607 |
| AT–Cu2 | 0.4533 | 0.7870 | 0.0231 | –0.0221 | 0.0009 | 1.0407 |
| AU–Ag2 | 0.1084 | –0.0910 | 0.1249 | –0.0338 | 0.1587 | 3.6890 |
| AU–Au2 | 0.1247 | –0.1575 | 0.1999 | –0.0423 | 0.2422 | 4.7250 |
| AU–Cu2 | 0.3166 | 0.1700 | 0.1391 | –0.3091 | 0.4482 | 0.4501 |
| AAST–Ag2 | 0.0033 | –0.0022 | 0.0019 | –0.0013 | 0.0006 | 1.4615 |
| AAST–Au2 | 0.0388 | –0.0326 | 0.0414 | –0.0398 | 0.0016 | 1.0402 |
| AAST–Cu2 | 0.0289 | 0.0301 | 0.0316 | –0.0376 | 0.0014 | 1.0398 |
| WCST–Ag2 | 0.0063 | –0.0063 | 0.0048 | –0.0045 | 0.0003 | 1.0666 |
| WCST–Au2 | 0.0819 | –0.0376 | 0.0316 | –0.0249 | 0.0067 | 1.2690 |
| WCST–Cu2 | 0.0014 | –0.0014 | 0.0111 | –0.0104 | 0.0007 | 1.0670 |
| (b) | ||||||
| AAHB–Ag22+ | 0.05431 | –0.07243 | 0.00744 | –0.00197 | 0.07636 | 3.7766 |
| AAHB–Au22+ | 0.00549 | –0.00429 | 0.0034 | –0.00090 | 0.00249 | 3.7777 |
| AAHB–Cu22+ | 0.2068 | –0.00148 | 0.12245 | –0.12097 | 0.24342 | 1.0122 |
| AT–Ag22+ | 0.01305 | –0.00614 | 0.00659 | –0.00145 | 0.00704 | 4.5448 |
| AT–Au22+ | 0.06326 | –0.03758 | 0.05646 | –0.01888 | 0.07534 | 2.9905 |
| AT–Cu22+ | 0.0188 | –0.00566 | 0.01025 | –0.00459 | 0.01485 | 2.2331 |
| AA–Ag22+ | 0.03498 | –0.03258 | 0.00378 | –0.00120 | 0.03498 | 3.1500 |
| AA–Au22+ | 0.00931 | –0.01069 | 0.00834 | –0.00235 | 0.00599 | 3.5489 |
| AA–Cu22+ | 0.23646 | –0.04981 | 0.41348 | –0.36367 | 0.77715 | 1.1369 |
| AU–Ag22+ | 0.01764 | –0.01955 | 0.00712 | –0.00243 | 0.01469 | 2.9300 |
| AU–Au22+ | 0.38082 | –0.45908 | 0.89764 | –0.43855 | 1.33619 | 2.0468 |
| AU–Cu22+ | 0.14280 | –0.09767 | 0.16308 | –0.06541 | 0.22848 | 2.4932 |
| WCST–Ag22+ | 0.00198 | –0.0021 | 0.00158 | –0.00052 | 0.00107 | 3.0385 |
| WCST–Au22+ | 0.01592 | –0.02448 | 0.02064 | –0.00384 | 0.0168 | 5.3750 |
| WCST–Cu22+ | 0.02958 | –0.02334 | 0.002534 | –0.00200 | 0.02734 | 1.2670 |