Table 1.

Statistical analysis of the performance of the five water kriging models.

Measure	Model
	100	300	500	T500	TE500
Test Set Energy Range	194.8	199.6	199.6	179.2	179.2
Training Set Energy Range	181.0	197.5	199.4	188.7	188.7
Maximum Error	16.6	0.8	0.6	0.9	0.3
Mean Absolute Error (MAE)	1.00	0.10	0.06	0.07	0.10
Prediction % Error	0.51	0.05	0.03	0.04	0.05

All energies are in kJ mol⁻¹.