Table 2.

Thermodynamic parameters; Sum of electronic and thermal Enthalpies, H in Hartree(atomic unit); Sum of electronic and thermal Free Energies, G in Hartree(atomic unit); Enthalpy Change, ΔH in kJ/mole; Gibbs Free Energy Change, ΔG in kJ/mole and Entropy Change, ΔS in kJ/mole.kelvin unit in ωB97X-D/6-31G(d,p) method.

Systems	H	G	ΔH	ΔG	ΔS
${\mathbf{C}}_{\mathbf{2}}{\mathbf{H}}_{\mathbf{4}}\mathbf{O}$	−153.679858	−153.707984
Pristine BN	−955.739311	−955.784898
Complex A	−1109.452484	−1109.507430	−87.48	−38.20	−0.17
Sc-BN	−1691.593925	−1691.642472
Complex B	−1845.326446	−1845.386482	−138.28	−94.59	−0.15
Ti-BN	−1780.289114	−1780.338493
Complex C	−1934.018472	−1934.078355	−129.97	−83.70	−0.16
Pristine AlN	−3566.651900	−3566.716862
Complex D	−3720.380831	−3720.455897	−128.85	−81.52	−0.16
Sc-AlN	−4084.929184	−4084.995299
Complex E	−4238.657239	−4238.733242	−126.55	−78.66	−0.16
Ti–AlN	−4173.635162	−4173.702087
Complex F	−4327.365095	−4327.442796	−131.48	−85.92	−0.15
Pristine AlP	−7005.790685	−7005.882826
Complex G	−7159.514433	−7159.616041	−115.24	−66.24	−0.16
Sc-AlP	−7524.039502	−7524.133314
Complex H	−7677.775295	−7677.880426	−146.87	−102.73	−0.15
Ti–AlP	−7612.739441	−7612.834126
Complex I	−7766.464788	−7766.570659	−119.44	−74.96	−0.15