Calculated the polarizability of system modified by different functional groups at B3LYP/aug-cc-pVDZ level.
ligand category | SDB | S-F-1 | S-CH3-1 | S-OH-1 | S-NH2-1 | S-F-2 | S-CH3-2 | S-OH-2 | S-NH2-2 |
---|---|---|---|---|---|---|---|---|---|
Polarizability (a.u.) | 438.86 | 438.48 | 462.07 | 447.98 | 459.75 | 441.55 | 463.64 | 452.21 | 466.93 |