Table 1 EDA-NOCV results of [V₂Cp₂Sb₅]²⁻ and [Nb₂Cp₂Bi₅]²⁻ at the BP86-D3(BJ)/TZ2P level of theory

ΔE_int

−308.6

−283.4

ΔE_Pauli

682.7

1,020.1

ΔE_elstat^a

−503.8 (50.8%)

−775.9 (59.5%)

ΔE_disp^a

−48.9 (4.9%)

−50.0 (3.8%)

ΔE_orb^a

−438.6 (44.3%)

−477.6 (36.7%)

ΔE_orb(1)^b

Sb₅¹⁻ ← (VCp)₂¹⁻ donation

−89.3 (20.4%)

Nb–Nb bond

−90.2 (18.9%)

ΔE_orb(2)^b

Sb₅¹⁻ ← (VCp)₂¹⁻ donation

−85.8 (19.6%)

Bi₅¹⁻ ← (NbCp)₂¹⁻ donation

−88.0 (18.4%)

ΔE_orb(3)^b

Sb₅¹⁻ ← (VCp)₂¹⁻ donation

−80.7 (18.4%)

Bi₅¹⁻ ← (NbCp)₂¹⁻ donation

−74.8 (15.7%)

ΔE_orb(4)^b

Sb–Sb bond

−65.8 (15.0%)

Bi₅¹⁻ ← (NbCp)₂¹⁻ donation

−70.2 (14.7%)

ΔE_orb(5)^b

Sb₅¹⁻ ← (VCp)₂¹⁻ donation

−31.8 (7.3%)

Bi₅¹⁻ ← (NbCp)₂¹⁻ donation

−59.9 (12.5%)

ΔE_orb(6)^b

Sb₅¹⁻ → (VCp)₂¹⁻ donation

−21.7 (4.9%)

Bi₅¹⁻ → (NbCp)₂¹⁻ donation

−22.5 (4.7%)

ΔE_orb(7)^b

Sb₅¹⁻ → (VCp)₂¹⁻ donation

−21.4 (4.9%)

Bi₅¹⁻ → (NbCp)₂¹⁻ donation

−19.1 (4.0%)

ΔE_orb(8)^b

Sb₅¹⁻ → (VCp)₂¹⁻ donation

−12.5 (2.8%)

Bi₅¹⁻ → (NbCp)₂¹⁻ donation

−18.4 (3.9%)

ΔE_orb(9)^b

Sb₅¹⁻ → (VCp)₂¹⁻ donation

−6.2 (1.4%)

Bi₅¹⁻ → (NbCp)₂¹⁻ donation

−6.6 (1.4%)

ΔE_orb(10)^b

Sb₅¹⁻ → (VCp)₂¹⁻ donation

−6.2 (1.4%)

Bi₅¹⁻ → (NbCp)₂¹⁻ donation

−6.3 (1.3%)

ΔE_orb(11)^b

Sb₅¹⁻ → (VCp)₂¹⁻ donation

−2.9 (0.7%)

Bi₅¹⁻ → (NbCp)₂¹⁻ donation

−5.0 (1.0%)

ΔE_orb(rest)^b

−14.3 (3.3%)

−16.6 (3.5%)