Table 4. Interaction energies of C60-water/Li+/K+ systems (Energies are in kcal/mol).
| Distance (Å) | FS | MFCC | Absolute difference† | Percentage absolute difference (%)‡ |
|---|---|---|---|---|
| C60-water | ||||
| 0.00 | 0.099 | 0.070 | 0.029 | 29.3 |
| 0.20 | 1.076 | 1.033 | 0.043 | 4.00 |
| 0.40 | 3.478 | 3.418 | 0.060 | 1.73 |
| 0.60 | 8.254 | 8.218 | 0.036 | 0.44 |
| 0.80 | 16.855 | 16.849 | 0.006 | 0.04 |
| 1.00 | 33.141 | 33.217 | 0.076 | 0.23 |
| 1.20 | 62.034 | 62.162 | 0.128 | 0.21 |
| 1.40 | 109.189 | 107.503 | 1.686 | 1.54 |
| C60-Li+ | ||||
| 0.00 | −0.508 | −0.537 | 0.029 | 5.71 |
| 0.20 | −1.778 | −1.847 | 0.069 | 3.88 |
| 0.40 | −3.745 | −3.847 | 0.102 | 2.72 |
| 0.60 | −6.259 | −6.512 | 0.253 | 4.04 |
| 0.80 | −9.068 | −9.558 | 0.490 | 5.40 |
| 1.00 | −11.665 | −12.560 | 0.895 | 7.67 |
| 1.20 | −12.594 | −14.062 | 1.468 | 11.7 |
| 1.40 | −9.346 | −11.674 | 2.328 | 24.9 |
| C60-K+ | ||||
| 0.00 | 0.297 | 0.206 | 0.091 | 30.6 |
| 0.20 | 1.393 | 1.181 | 0.212 | 15.2 |
| 0.40 | 4.212 | 3.797 | 0.415 | 9.85 |
| 0.60 | 10.586 | 9.819 | 0.767 | 7.25 |
| 0.80 | 23.289 | 22.099 | 1.190 | 5.11 |
| 1.00 | 49.014 | 47.328 | 1.686 | 3.44 |
| 1.20 | 96.658 | 94.525 | 2.133 | 2.21 |
| 1.40 | 182.662 | 180.149 | 2.513 | 1.38 |
The maximum absolute difference between the two approaches is represented with bold text.
†Absolute difference = |MFCC − FS|.
‡Percentage absolute difference (%) = |Absolute difference/FS|.