MgO (O²⁻) site

MgO (Fs) site

Pd₂

Rh₂

PdRh

Pd₂

Rh₂

PdRh

M = 1

M = 3

M = 5

M = 1

M = 3

M = 5

M = 2

M = 4

M = 6

M = 1

M = 3

M = 5

M = 1

M = 3

M = 5

M = 2

M = 4

M = 6

E_a (M₂)

3.681

2.828

2.252

3.116

2.647

1.767

3.038

2.164

1.894

5.616

4.155

3.644

4.875

4.399

2.795

4.728

3.688

3.585

E_nucl

1.716

1.412

-0.894

2.465

2.653

2.502

2.354

2.139

4.647

1.717

0.804

-1.438

2.263

2.443

1.567

2.108

1.694

4.403

E_b

0.466

0.161

-2.145

1.165

1.352

1.201

1.053

1.071

2.119

0.466

-0.447

-2.688

0.962

1.142

0.267

0.807

0.659

-1.183

E_trap.

-

-

-

-

-

-

-

-

-

2.489

1.328

1.392

3.116

2.647

1.767

3.038

2.164

1.894

q(M1)

−0.069

0.03

−0.006

−0.064

−0.05

0.081

−0.01

0.008

−0.082

0.022

0.028

0.173

0.008

0.261

0.053

−0.001

−0.782

−0.842

q(M2)

−0.029

0.069

0.233

−0.097

0.087

0.112

0.001

0.107

0.334

−0.78

−0.727

−0.674

−0.999

−1.005

−0.751

−0.803

0.09

0.312

q(M₂)

−0.098

0.099

0.227

−0.161

0.037

0.193

−0.009

0.115

0.252

−0.758

−0.699

−0.501

−0.991

−0.744

−0.698

−0.804

−0.692

−0.530

d(M₁-S)

2.14

2.26

2.36

2.02

2.14

2.26

2.19

2.19

2.25

2.18

2.24

2.34

1.98

2.02

2.18

2.1

2.24

2.24

d(M₂-S)

2.23

2.28

2.41

2.06

2.1

2.12

2.1

2.19

2.23

1.54

1.62

1.76

1.58

1.62

1.62

1.57

1.59

1.67