Some atomic charges with large magnitudes: (a) H atom charges larger than +1.00 and (b) atomic charges having magnitudes larger than 3.00.
| Element | Atomic charges | Charge method | Systems |
|---|---|---|---|
| H | 1.51, 1.30, 1.03 | ADCH | AlB2C2FH7MgNO, C18H22N4O14Pa |
| H | 1.07 | HLY | CHLi5 |
| C | −3.93, −3.78 | HLY | Li4C, CHLi5 |
| C | −4.02 | ISA | Li4C |
| C | −3.81 | MBIS | Li4C |
| C | −3.35 | NPA | Li4C |
| C | −3.38, −3.35 | QTAIM | CHLi5, Li4C |
| C | −3.52 | Ros-Schuit | CHLi5 |
| P | 3.14 to 3.81 | QTAIM | 41 different P atoms in various molecules |
| S | 3.11 to 3.89 | QTAIM | 16 different S atoms in various molecules |
| Si | 3.334, 3.327, 3.04 | QTAIM | SiF4, AlBF4H6OSSi2 |
a
One system with this stoichiometry had a ADCH charge of 1.30, while a different system with this same stoichiometry had a ADCH charge of 1.03.