Table 7.

Average temperature, average energy drift, average SCF iteration number, heat of vaporization, and diffusion coefficients calculated from Einstein relation of liquid water (32 water in 9.862 Å periodic cubic box) in microcanonical ensemble simulation using SCC-DFTB with 5th order DXL−BOMD algorithm and zero charge for initial charge guess, respectively. Results from two different SCF convergence criteria are shown. For each algorithm under a specified SCF convergence criteria, four different trajectories are carried out and summarized below.

SCF criteria			Average	Average energy	Average SCF	Heat of vaporization	Diffusion coefficient
[a.u.]	Algorithm	Trajectory	temperature [K]	drift [Kcal/mol/ps]	iteration number	[Kcal/mol]	[A2]/ps
		1	300.6	0.012	9.44	4.16	1.02
		2	300.1	0.015	9.44	4.17	1.04
10−6	ZRC	3	298.8	0.014	9.41	4.16	1.09
		4	300.6	0.015	9.42	4.15	0.98
		average	300.0	0.014	9.43	4.16	1.04
		standard deviation	0.8	0.001	0.02	0.01	0.05
		1	301.9	−0.005	5.13	4.14	1.06
		2	298.8	0.012	5.12	4.18	1.08
10−6	DXL-BOMD	3	300.9	0.003	5.11	4.15	1.06
		4	301.1	0.014	5.07	4.13	1.11
		average	300.6	0.006	5.11	4.15	1.08
		standard deviation	1.3	0.009	0.03	0.02	0.03
		1	298.7	0.013	11.93	4.17	1.03
		2	297.9	0.018	11.93	4.22	0.93
10−8	ZRC	3	299.1	0.005	11.94	4.19	0.96
		4	300.7	0.021	11.94	4.14	1.08
		average	299.1	0.014	11.94	4.18	1.00
		standard deviation	1.2	0.007	0.01	0.03	0.07
		1	299.7	0.009	8.46	4.18	1.02
		2	297.4	0.007	8.44	4.22	1.06
10−8	DXL-BOMD	3	298.4	0.006	8.40	4.16	1.07
		4	301.1	0.013	8.38	4.14	1.06
		average	299.1	0.009	8.42	4.17	1.05
		standard deviation	1.6	0.003	0.04	0.03	0.02