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| Molecular | Electropositive sites (charge) | Electronegative sites (charge) | Electrostatic potential |
|---|---|---|---|
| NiB2 | Ni3(0.012) | B1(−0.047) | −4.160e−2–4.160 × 10−2 |
| H4(−0.041) | |||
| Ni2B2 | Ni3(0.014) | B2(−0.014) | −8.112e−2–8.112 × 10−2 |
| Ni3B2 | B1(0.117) | Ni3(−0.083) | −6.473e−2–6.473 × 10−2 |
| Ni5(−0.069) | |||
| Ni4B2 | B5(0.080) | Ni1(−0.040) | −5.190e−2–5.190 × 10−2 |
