. 2017 Oct 9;7:12817. doi: 10.1038/s41598-017-12600-3

Table 5.

Optimization results from starting points (SP) generated outside (OUT) the training set energy range (called “SP-OUT 1” to “SP-OUT 4”), using the T500 water model.

QM Energy	T500 - Outside 1 – (SP-OUT 1)			T500 - Outside 2 – (SP-OUT 2)
	−199 620.00			−199 620.00
	Energy/kJmol⁻¹	ΔE/kJmol⁻¹	Steps	Energy/kJmol⁻¹	ΔE/kJmol⁻¹	Steps
SP Energy	−199 424.75	195.24 = 6.53		−199 418.84	201.15 = 12.45
1	−199 619.89	0.10	5000	−199 619.95	0.05	5000
2	−199 619.86	0.14	5000	−199 619.95	0.05	5000
3	−199 619.86	0.13	360	−199 619.85	0.14	350
4	−199 619.86	0.13	360	−199 619.86	0.13	435
	T500 - Outside 3 – (SP-OUT 3)			T500 - Outside 4 – (SP-OUT 4)
SP Energy	−199 319.50	300.50 = 111.79		−199 027.78	592.21 = 403.5
1	−199 619.94	0.05	5000	−199 482.19	137.81	5000
2	−199 619.95	0.04	5000	−199 482.19	137.81	5000
3	−199 619.96	0.04	563	−199 085.71	534.29	942
4	−199 619.96	0.04	563	−199 085.71	534.29	942