TABLE V.

Relative energies of the optimized uuu and uud water trimer isomers determined from QM, MM, and QM/MM calculations.

QM	MM	ΔE
		meV	kcal/mol
ωB97xD†	–	40.74	0.9394
ωB97xD†	AMOEBA	33.02	0.7560
ωB97xD†	AMOEBA	44.36*	1.0231*
–	AMOEBA	33.74	0.7781

^†6-311++G(d,p)

^*QM free OH is down

The QM/MM geometries were found by re–optimizing the ωB97xD optimized structures. Two different uud isomers were used in the QM/MM calculations, as described in the text.