Table 2 EDA-NOCV results for triplet M(N₂)₈ (M=Ca, Sr, Ba) complexes at the M06-2X/TZ2P//M06-2X-D3/def2-TZVPP level

∆E_int

−190.7

−175.2

−104.0

∆E_hybrid

48.9

51.4

35.1

∆E_Pauli

25.8

31.3

37.0

∆E_elstat^a

−49.2 (18.5%)

−45.2 (17.5%)

−54.7 (31.1%)

∆E_orb^a

−216.2 (81.5%)

−212.5 (82.5%)

−121.4 (68.9%)

∆E_orb(1)^b

[M(d)]→(N₂)₈ π backdonation

−184.3 (85.2%)

−180.6 (85.0%)

−85.0 (70.0%)

∆E_orb(2)^b

[M(d)]←(N₂)₈ σ donation

−18.0 (8.3%)

−17.4 (8.2%)

−18.0 (14.8%)

∆E_orb(3)^b

[M(s)]←(N₂)₈ σ donation

−3.5 (1.6%)

−3.9 (1.8%)

−3.7 (3.0%)

∆E_orb(4)^b

[M(p)]←(N₂)₈ σ donation

−2.4 (1.1%)

−2.7 (1.3%)

−4.2 (3.5%)

∆E_orb(5)^b

(N₂)₈ polarization

−0.8 (0.4%)

−1.1 (0.5%)

−1.9 (1.6%)

∆E_orb(rest)

−7.2 (3.4%)

−6.8 (3.2%)

−8.6 (7.1%)