Table 2. Electron Density (ρ(rc)), Laplacian of Electron Density (∇2ρ(rc)), Kinetic Energy Density (G(rc)), Potential Energy Density (V(rc)), Total Energy Density (H(rc)), Basin Population (N(pop)), Localization Index (LI), Percentage of Localization Index (% LI), and Delocalization Index (δ) at Different Critical Points (CP) of Mg2EPa.
| CP | type | ρ(rc) | ∇2ρ(rc) | G(rc) | V(rc) | H(rc) | N(pop) | LI | % LI | δ |
|---|---|---|---|---|---|---|---|---|---|---|
| NNA | (3, −3) | 0.034 | –0.043 | 0.001 | –0.012 | –0.011 | 1.03 | 0.47 | 46 | |
| {0.030} | {−0.034} | {0.001} | {−0.011} | {−0.010} | {0.68} | {0.20} | {30} | |||
| [0.031] | [−0.036] | [0.001] | [−0.011] | [−0.010] | [0.71] | [0.22] | [31] | |||
| NNA–Mg | (3, −1) | 0.032 | 0.009 | 0.011 | –0.020 | –0.009 | 0.35 | |||
| {0.030} | {−0.009} | {0.007} | {−0.016} | {−0.009} | {0.31} | |||||
| [0.031] | [−0.010] | [0.007] | [−0.016] | [−0.009] | [0.32] | |||||
| NNA–H | (3, −1) | 0.015 | 0.013 | 0.005 | –0.006 | –0.001 | 0.07 | |||
| {0.013} | {0.013} | {0.004} | {−0.005} | {−0.001} | {0.04} | |||||
| [0.014] | [0.012] | [0.004] | [−0.005] | [−0.001] | [0.05] | |||||
| Mg–N | (3, −1) | 0.047 | 0.305 | 0.072 | –0.068 | 0.004 | 0.16 | |||
| {0.045} | {0.300} | {0.067} | {−0.060} | {0.008} | {0.20} | |||||
| [0.044] | [0.285] | [0.064] | [−0.056] | [0.008] | [0.20] |
a
The values without parentheses, within second brackets, and within square brackets indicate the values calculated at MP2/aV(D+T)Z, B3LYP/6-311++G(d,p), and M06-2X-D3/6-311+G(d,p) levels, respectively.