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. 2014 Oct 16;5(21):3863–3871. doi: 10.1021/jz501780a

Table 1. Water Molecule Multipole Moments Centered on Oxygen: From Experiment, Common Rigid Models, Liquid Phase Quantum Calculations, and OPC Model (This Work).

model μ [D] Q0 [DÅ] QT [DÅ] Ω0 [DÅ2] ΩT [DÅ2]
EXP (liquid)45 2.5–3 NA NA NA NA
SPC/E 2.35 0.00 2.04 –1.57 1.96
TIP3P 2.35 0.23 1.72 –1.21 1.68
TIP4P/Ew 2.32 0.21 2.16 –1.53 2.11
TIP5P 2.29 0.13 1.56 –1.01 0.59
AIMD147 2.95 0.18 3.27 NA NA
AIMD246 2.43 0.10 2.72 NA NA
QM/4MM36 2.49 0.13 2.93 –1.73 2.09
QM/4TIP5P36 2.69 0.26 2.95 –1.70 2.08
QM/230TIP5P43 2.55 0.20 2.81 –1.52 2.05
OPC 2.48 0.20 2.3 -1.484 2.068