Table 5 Errors of dissociation energy in kcal ⋅ mol−1 for N2(X\({}^{1}{\Sigma }_{g}^{+}\)) calculated by CASSCF, CASPT2, tBLYP, tB3LYP, and tB4LYP methods using various active spaces, defined as RECal - RERef

From: A cross-entropy corrected hybrid multiconfiguration pair-density functional theory for complex molecular systems

Active Space

CASSCF

CASPT2

tBLYP

tB3LYP

tB4LYP

(4i, 6e, 4o)

−240.63

−41.44

−146.24

−168.06

−174.16

(4i, 6e, 6o)

9.52

9.52

9.52

10.55

−3.42

(2i, 10e, 6o)

−86.58

−147.51

−133.95

−127.90

−134.42

(2i, 10e, 8o)

17.00

8.33

11.19

8.64

−5.03

(2i, 10e, 12o)

8.84

8.61

13.33

9.02

−5.29

(2i, 10e, 14o)

2.76

8.89

14.87

9.16

−5.29

  1. RECal is the calculated dissociation energy while RERef is the experimental value of 228.19 kcal ⋅ mol−1 25. The active spaces are denoted in (inactive orbitals, active electrons, active orbitals). The calculations were performed using the cc-pVTZ basis sets. The equilibrium bond length is set at 1.09 Å.
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