Spin multiplicity

1

3

1

3

Spin state

L

H

L

H

MgO (O²⁻) site

MgO (Fs) site

E_a (NO)

2.666

1.315

2.872

1.329

Ea (PdRhNO)

2.057

2.319

3.953

3.856

q(PdRh)

−0.201

0.539

−0.901

−0.109

q(N)

0.22

−0.413

0.206

−0.359

q(O)

−0.204

−0.248

−0.205

−0.236

q(NO)

0.016

−0.661

0.001

−0.595

q(PdRhNO)

−0.184

−0.122

−0.901

−0.704