Table 3 The spin total magnetic moments of neutral and anionic clusters FeL₄ (L = BO₂, CN, NO₂, NO₃, OH, CH₃, NH₂, BH₄ and Li₂H₃), as well as the local magnetic moments and the corresponding α and β spin electron configurations on Fe atom inside these clusters.

4

3.52

4s^0.153d^4.724p^0.194d^0.01

4s^0.073d^1.304p^0.174d^0.01

5

4.02

4s^0.103d^4.954p^0.184d^0.01

4s^0.103d^0.944p^0.174d^0.01

4

3.80

4s^0.283d^4.914p^0.174d^0.01

4s^0.143d^1.294p^0.14

5

4.03

4s^0.263d^4.914p^0.51

4s^0.253d^1.084p^0.33

4

3.94

4s^0.163d^4.934p^0.224d^0.01

4s^0.163d^0.994p^0.224d^0.01

5

4.05

4s^0.143d^4.944p^0.224d^0.01

4s^0.133d^0.924p^0.204d^0.01

4

3.92

4s^0.153d^4.944p^0.244d^0.02

4s^0.153d^0.904p^0.254d^0.01

5

4.06

4s^0.163d^4.924p^0.294d^0.03

4s^0.163d^1.014p^0.294d^0.02

4

3.18

4s^0.143d^4.574p^0.234d^0.01

4s^0.113d^1.424p^0.244d^0.01

5

4.05

4s^0.123d^4.974p^0.224d^0.01

4s^0.113d^0.944p^0.214d^0.01

4

3.44

4s^0.243d^4.754p^0.244d^0.01

4s^0.203d^1.414p^0.184d^0.01

5

4.01

4s^0.233d^4.954p^0.314d^0.01

4s^0.213d^1.084p^0.194d^0.01

4

2.88

3d^4.564p^0.285s^0.164d^0.02

3d^1.724p^0.295s^0.144d^0.01

5

3.88

4s^0.153d^4.954p^0.284d^0.01

4s^0.153d^1.094p^0.264d^0.01

4

3.37

4s^0.113d^4.924p^0.264d^0.03

4s^0.113d^1.574p^0.264d^0.01

5

3.40

4s^0.163d^4.874p^0.394d^0.04

4s^0.153d^1.514p^0.404d^0.01

2

1.96

4s^0.223d^4.544p^0.574d^0.02

4s^0.193d^2.684p^0.504d^0.02

3

2.83

3d^4.904p^0.415s^0.204d^0.01

3d^2.234p^0.285s^0.174d^0.01