Table 2 Ionic radii of metal ions in pm, interaction energy Eint with ZPE + BSSE correction, metal ion affinity (MIA) and deformation energy δ of amphibactin–metal complexes in kcal/mol calculated at B3LYP/M06/DEF2TZVP level.
Metal ion | Ionic radii (pm)a | (Eint) with BSSE | MIA | δ | |||
|---|---|---|---|---|---|---|---|
B3LYP | M06 | B3LYP | M06 | B3LYP | M06 | ||
Fe3+ | 65 | − 1478.64 | − 1498.61 | 1475.05 | 1496.46 | 216.86 | 198.64 |
Fe2+ | 78 | − 757.08 | − 777.90 | 754.18 | 777.69 | 34.54 | 169.87 |
Cr3+ | 62 | 1384.67 | − 1439.14 | 1414.27 | 1437.92 | 222.29 | 203.67 |
Ru3+ | 68 | − 1449.36 | − 1465.06 | 1452.16 | 1470.52 | 215.13 | 196.72 |
Os3+ | 77 | − 1446.97 | − 1445.93 | 1448.96 | 1464.31 | 215.15 | 196.25 |
Mo3+ | 69 | − 1413.82 | − 1376.07 | 1418.65 | 1426.83 | 321.57 | 321.57 |
Ga3+ | 62 | − 1442.04 | − 1452.99 | 1447.06 | 1457.50 | 218.57 | 199.82 |
Mn3+ | 65 | − 1477.38 | − 1503.39 | 1476.78 | 1501.03 | 227.99 | 208.58 |
Sc3+ | 75 | − 1276.84 | − 1282.73 | 1282.62 | 1288.26 | 206.82 | 188.13 |
Ti3+ | 67 | − 1342.20 | − 1356.11 | 1348.14 | 1360.82 | 214.27 | 199.46 |
V3+ | 64 | − 1381.24 | − 1405.37 | 1378.17 | 1403.53 | 217.82 | 201.00 |
Co3+ | 61 | − 1567.48 | − 1588.34 | 1572.84 | 1593.10 | 237.29 | 218.52 |
