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. 2020 Jun 8;25(11):2667. doi: 10.3390/molecules25112667

Table 1.

H2+, H2: Computed molecular energies (E) and their kinetic (T) and potential (V) components (relative to H and H + H, respectively) at their equilibrium bond lengths (Re) with fixed and optimized orbital exponents.

H2+ H2
ζ 1.0 1.239 1.0 1.167
Re/a0 2.49 2.00 1.64 1.41
ΔE/Eh −0.065 −0.087 −0.116 −0.139
ΔT/Eh −0.117 0.087 −0.162 0.139
ΔV/Eh 0.052 −0.174 0.046 −0.278
−V/T 2.48 2.00 2.33 2.00