Table 1.

Adsorption Energy, ${\mathrm{E}}_{\mathrm{A}\mathrm{d}\mathrm{s}.}$ in KJ/mole; BSSE corrected adsorption energy, ${\mathrm{E}}_{\mathrm{A}\mathrm{d}.\mathrm{C}\mathrm{P}}$ KJ/mole; Dipole Moment, ${\mathrm{\mu }}_{\mathrm{D}}$ in Debye; Distance between adsorbate and adsorbent, d in angstrom (Å), minimum and maximum frequencies (ν_min & ν_max) in cm⁻¹, and amount of charge transfer from adsorbate to the adsorbent ${\mathrm{Q}}_{\mathrm{N}\mathrm{B}\mathrm{O}}$ (e unit) in ωB97X-D/6-31G(d,p) method.

Systems	d	${\mathrm{\mu }}_{\mathbf{D}}$	${\mathbf{E}}_{\mathbf{A}\mathbf{d}\mathbf{s}.}$	${\mathbf{E}}_{\mathbf{A}\mathbf{d}.\mathbf{C}\mathbf{P}}$	${\mathbf{Q}}_{\mathbf{N}\mathbf{B}\mathbf{O}}$	${\mathrm{\nu }}_{\mathit{min}}$	${\mathrm{\nu }}_{\mathit{max}}$
${\mathbf{C}}_{\mathbf{2}}{\mathbf{H}}_{\mathbf{4}}\mathbf{O}$	–	1.99	–	–	–	838.52	3222.34
Pristine BN	–	0	–	–	–	327.59	1481.53
Complex A	1.64	7.37	−94.31	−78.81	0.268	14.09	3297.59
Sc-BN	–	7.71	–	–	–	199.57	1479.96
Complex B	2.23	10.96	−144.93	−128.53	0.120	19.12	3284.52
Ti-BN	–	3.95	–	–	–	191.39	1482.13
Complex C	2.16	10.25	−137.27	−118.61	0.130	34.56	3282.87
Pristine AlN	–	0	–	–	–	159.62	970.68
Complex D	1.97	6.08	−136.05	−118.38	0.119	25.52	3284.55
Sc-AlN	–	3.67	–	–	–	147.41	973.58
Complex E	1.97	2.85	−133.7	−115.87	0.117	22.56	3287.34
Ti–AlN	–	0.50	–	–	–	144.82	974.71
Complex F	1.96	6.51	−137.72	−119.69	0.118	16.51	3287.59
Pristine AlP	–	0	–	–	–	93.10	573.51
Complex G	1.98	7.52	−122.47	−106.94	0.123	36.14	3289.23
Sc-AlP	–	3.45	–	–	–	79.36	574.73
Complex H	2.16	9.58	−153.58	−138.18	0.245	12.54	3287.94
Ti–AlP	–	0.48	–	–	–	73.74	573.12
Complex I	2.09	8.48	−125.59	−107.82	0.162	18.41	3288.31