. 2023 Jul 27;10:495. doi: 10.1038/s41597-023-02369-8

Table 3.

Intermolecular potential functions and their parameters (first section of data scheme, cf. Figure 5), where r_ij indicates the distance between the considered interaction sites i and j, ε₀ the electric constant, k_B the Boltzmann constant, q the charge, ε the dispersion energy, σ the size parameter, and n the potential exponent.

ID₁	function	p₁	p₂	p₃	p₄
1	$4 ε_{i j} [{(\frac{σ_{i j}}{r_{i j}})}^{12} - {(\frac{σ_{i j}}{r_{i j}})}^{6}] + \frac{1}{4 ε_{0} π} \frac{q_{i j}}{r_{i j}}$	q_ii	ε_ii	σ_ii	—
	with:
	$q_{i j} = q_{i i} q_{j j}, ε_{i j} = \sqrt{ε_{i i} ε_{j j}}, σ_{i j} = \frac{σ_{i i} + σ_{j j}}{2}$
2	$C_{n} ε_{i j} [{(\frac{σ_{i j}}{r_{i j}})}^{n_{i j}} - {(\frac{σ_{i j}}{r_{i j}})}^{6}] + \frac{1}{4 ε_{0} π} \frac{q_{i j}}{r_{i j}}$	q_ii	ε_ii	σ_ii	n_ii
	with:
	$n_{i j} = \frac{n_{i i} + n_{j j}}{2}$ , $C_{n} = (\frac{n_{i j}}{n_{i j} - 6}) {(\frac{n_{i j}}{6})}^{\frac{6}{n_{i j} - 6}} q_{i j} = q_{i i} q_{j j}$ , $ε_{i j} = \sqrt{ε_{i i} ε_{j j}}, σ_{i j} = \frac{σ_{i i} + σ_{j j}}{2}$
3	$4 ε_{i j} [{(\frac{σ_{i j}}{r_{i j}})}^{12} - {(\frac{σ_{i j}}{r_{i j}})}^{6}] + e^{2} \frac{q_{i j}}{r_{i j}}$	q_ii	ε_ii	σ_ii	—
	with:
	$q_{i j} = q_{i i} q_{j j}, ε_{i j} = \sqrt{ε_{i i} ε_{j j}}, σ_{i j} = \frac{σ_{i i} + σ_{j j}}{2}$
4	$ε_{i j} [{(\frac{r_{\min, i j}}{r_{i j}})}^{12} - {(\frac{r_{\min, i j}}{r_{i j}})}^{6}] + \frac{1}{ε_{l}} \frac{q_{i j}}{r_{i j}}$	q_ii	ε_ii	r_{min, ii}	—
	with:
	$q_{i j} = q_{i i} q_{j j}, ε_{i j} = \sqrt{ε_{i i} ε_{j j}}, r_{\min, i j} = \frac{r_{\min, i i} + r_{\min, j j}}{2}$