System

E_b(H₂)

DE_dis

E_b(O₂)

d_Ni-CNC

d_Ni-H

d_H-H

Q_Ni

Q_C

Q_H-H

QO₂

1H₂-O₂-Ni-CNC

−0.694

−2.781

−3.475

2.018

1.658

0.789

0.729

−0.326

0.099

−0.623

2H₂-O₂-Ni-CNC

−0.376

−0.973

−2.698

2.019

1.659

3.941

0.789

0.745

0.734

−0.324

0.090

−0.629

3H₂-O₂-Ni-CNC

−0.230

−0.647

−2.694

2.019

1.659

4.177

4.257

0.789

0.745

0.744

0.738

−0.325

0.091

−0.630

4H₂-O₂-Ni-CNC

−0.189

−0.482

−2.686

2.020

1.656

4.068

4.470

4.480

0.745

0.745

0.745

0.789

0.739

−0.323

0.074

−0.649

5H₂-O₂-Ni-CNC

−0.166

−0.373

−2.633

2.019

1.659

3.461

3.779

4.490

5.117

0.743

0.745

0.745

0.745

0.789

0.746

−0.324

0.077

−0.645

6H₂-O₂-Ni-CNC

−0.146

−0.317

−2.778

2.021

1.657

3.588

3.828

4.503

5.161

5.314

0.789

0.745

0.745

0.745

0.745

0.744

0.755

−0.324

0.071

−0.655