Table 3.

Results for the energy, enthalpy, and entropy of liquid water from various methods

water models	TIP4P	TIP3P	SPC	SPC/E	TIP4P-Ew
excess energy	−9.85	−9.49	−9.90	−11.08	−10.91
excess enthalpy	−10.43	−10.07	−10.48	−11.66(−10.48a)	−11.49(−10.45b)
excess enthalpy*	−10.41	−10.09	−10.47	−11.69(−10.51a)	−11.61(−10.57b)
excess entropy from NN	−13.67	−11.57	−13.19	−14.72	−15.09
excess entropy**	−14.43	−13.39	−14.46	−15.57	−15.53
excess free energy from NN	−6.36	−6.63	−6.55	−7.27(−6.09a)	−7.00(−5.96b)
excess free energy*	−6.11	−6.10	−6.16	−7.05(−5.87a)	−6.98(−5.94b)
excess free energy from exp	−6.33
excess enthalpy from exp	−10.52

Energies in kcal/mol, entropies in cal/mol K (e.u.)

^*results from Shirts⁴³

^**results from Shirts⁴³ by extracting enthalpy from free energy

^aInclude polarization correction³⁹

^bInclude polarization correction⁴⁰