Table 1.
Damping factor (a), vdW radius (R0) and well depth (ε) parameters for La3+ AMOEBA model obtained by fitting to QM interaction energy and experimental hydration free energy data. The value for damping factor (a) is 0.25, identical to oxygen in water, unless otherwise specified. Atomic polarizability (α) parameter for La3+ is 1.660 (Å3). For other polarizability parameters, see Table S2.
| a | R0 (Å) | ε (kcal/mol) | |
|---|---|---|---|
| La 3+ …Water | 0.250 | 3.920 | 0.940 |
| AMOEBA09 | |||
| La 3+ …O (acetamide) | 0.349 | 3.300 | 0.313 |
| La 3+ …C (acetamide) | 3.986 | 0.909 | |
| La 3+ …O (acetate) | 0.192 | 3.592 | 0.259 |
| AMOEBA22 | |||
| La 3+ …O (acetamide) | 0.299 | 3.300 | 0.302 |
| La 3+ …C (acetamide) | 3.954 | 0.829 | |
| La 3+ …O (acetate) | 0.152 | 3.632 | 0.228 |