NO/Pd

NO/Rh

MgO (O²⁻) site

MgO (Fs) site

MgO (O²⁻) site

MgO (Fs) site

Spin multiplicity

2

4

2

4

1

3

1

3

Spin state

L

H

L

H

L

H

L

H

E_a (NO)

1.499

1.038

0.702

1.261

3.048

2.115

1.449

1.026

E_a (MNO)

1.516

1.327

2.655

2.563

1.771

1.582

2.134

2.455

1.695

1.598

0.934

0.423

qMNO

−0.137

−0.126

−0.816

−0.936

−0.182

−0.063

−0.819

−0.742

d(M-S)

2.13

2.21

1.60

1.56

1.98

2.18

1.76

1.80

d(N-M)

1.90

1.96

2.06

2.02

1.74

1.82

1.78

1.96

d(N-O)

1.228

1.288

1.208

1.248

1.207

1.207

1.207

1.207