Table 3 Calculated bond distances and bond angle for the studied acetic acid model molecule calculated at B3LYP/6-31G(d, p), MP2 and PM6.
From: DFT insights into humic acid coordination of Cd(II) Cu(II) and Pb(II)
Model | Bond distance of COOH group (Å) | Bond angle (⁰) | ||
|---|---|---|---|---|
LC=O | LC−O | LO−H | OCO | |
B3LYP/6-31G(d, p) | 1.21021 | 1.35788 | 0.97214 | 122.47111 |
MP2 | 1.21742 | 1.36174 | 0.97103 | 122.67837 |
PM6 | 1.20746 | 1.37996 | 0.99355 | 119.53426 |
