Table 2.
Comparison of calculated mean molecular polarizabilities (given in au) as a function of charge state for the amino acid glycine.
| Charge state | DFT/B3LYP | DFTB3 | DFTB3/CPE |
|---|---|---|---|
| +1 | 36.4 | 24.9 | 36.9 |
| 0 | 40.5 | 24.0 | 39.6 |
| −1 | 51.3 | 23.9 | 48.1 |
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