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. Author manuscript; available in PMC: 2009 Nov 13.
Published in final edited form as: J Phys Chem B. 2008 Oct 21;112(45):14124–14131. doi: 10.1021/jp804512f

TABLE 1.

Mulliken population charges for water dimer from X-Pola

atom AM1 Mulliken//AM1 NDFDO//AM1 Mulliken//X-Pol
O1 −0.411 −0.408 −0.410 −0.404
H11 0.211 0.210 0.210 0.216
H12 0.198 0.198 0.200 0.187
O2 −0.402 −0.404 −0.400 −0.403
H21 0.202 0.202 0.200 0.201
H22 0.202 0.202 0.200 0.201
a

AM1 denotes the full AM1 calculation for water dimer; Mulliken denotes the result obtained using the Mulliken charge approximation for the MM fragment; NDFDO denotes the result obtained by the buffer zone method of the present article; //AM1 means at the AM1 geometry and //X-Pol means at the X-Pol geometry.