Table 5.

ML/GA generated the electrostatic parameters.

	Parameters	Atom types
		O	H (−O)	C	H (−C)
EESP	Monopole (q)	−0.45883	0.21357	0.15811	0.02905
	Dipole (μx,μy,μz)	(0.23922, 0.0, 0.16079)	(−0.06982, 0.0, −0.20347)	(−0.19328, 0.0, 0.45462)	(−0.04887, 0.0, −0.04808)
	Quadrupole $\left[\begin{array}{ccc}{Q}_{xx}& \ast & \ast \\ Q_{yx}& Q_{yy}& \ast \\ Q_{zx}& Q_{zy}& \ast \end{array}\right]$	$[\begin{array}{ccc}0.31570& 0.0& 0.03229\\ 0.0& -0.40859& 0.0\\ 0.03229& 0.0& 0.09289\end{array}$	$[\begin{array}{ccc}0.14001& 0.0& -0.10133\\ 0.0& 0.03002& 0.0\\ -0.10133& 0.0& -0.17003\end{array}$	$[\begin{array}{ccc}0.02941& 0.0& -0.30849\\ 0.0& -0.05306& 0.0\\ -0.30849& 0.0& 0.02365\end{array}$	$[\begin{array}{ccc}0.07423& 0.0& -0.04155\\ 0.0& -0.08433& 0.0\\ -0.04155& 0.0& 0.01010\end{array}$
	Polarizability (α)	0.986➔0.852	0.573➔0.438	1.240➔1.351	0.573➔0.438
	Thole’s factor (a)	0.3908➔0.390	0.3908➔0.390	0.3908➔0.390	0.3908➔0.390