Table 3. Number of H-Bond Formation between Solute–Solute and Solute–Solvent Residues of NP in Water Solvation Averaged over 10 ps and 10 ns of Production Trajectories of DFTB/MM-MD and MM-MD Simulations, Respectively^a.

donor–H···acceptor	DFTB/MA-MDETS	DFTB/OPT-MDETS	OPT-MDqHF	MA-MD(qHF)	MA-MD(qDFT)	MA-MD(qDFTB)
OWAT–H···NDOPb	0.3 (0.1)	0.3 (0.1)	1.2 (0.1)	1.4 (0.1)	0.7 (0.1)	0.3 (0.1)
NDOP–H···OWATb	0.3 (0.1)	0.4 (0.1)	0.8 (0.1)	0.5 (0.1)	0.3(0.1)	0.3 (0.1)
ONP–H···NDOP	0.2 (0.5)	0.2 (0.1)	0.6 (0.5)	7.5 (1.2)	1.3 (0.9)	0.2 (0.4)
NDOP–H···NDOP	1.1 (1.0)	1.0 (0.1)	1.5 (1.1)	0.3 (0.6)	0.9 (0.9)	0.9 (0.9)
NDOP–H···ODOP	0.8 (0.8)
NDOP–H···ONP	0.4 (0.7)
ODOP–H···NDOP

^aAverage standard deviation (SD).

^bAverage standard deviation (SD) normalized by 46.