MgO (O²⁻) site

MgO (Fs) site

Spin multiplicity

2

4

2

4

Spin state

L

H

L

H

E_a (NO)

1.808

1.052

1.231

1.342

Ea (Pd₂NO)

1.887

2.352

3.245

3.969

Total q(Pd₂)

0.415

0.525

-0.493

-0.049

q(N)

−0.248

−0.473

−0.071

−0.460

q(O)

−0.27

−0.225

−0.199

−0.247

q(NO)

−0.518

−0.697

−0.27

−0.707

q(Pd₂NO)

−0.103

−0.172

−0.763

−0.756