System

E_total

ε

E_g

I

A

η

χ

S

ω

3H₂-Ni-CNC

−4253.369

−1.868

0.498

5.558

5.061

0.249

5.309

2.009

56.642

4H₂-Ni-CNC

−4254.548

−1.871

0.489

5.555

5.066

0.244

5.310

2.046

57.704