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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 6.

Mulliken population charges obtained using the X-Pol potential (including buffer zone) and the full AM1 method for 1,3,5-trifluorohexane.

atom Atomic Charges Group Charges
AM1 X-Pol AM1 X-Pol
CB −0.219 −0.211
HB1 0.108 0.105
HB2 0.108 0.105 −0.003 −0.000
C1 0.009 0.009
F11 −0.173 −0.173
H12 0.095 0.095
H13 0.083 0.083 0.014 0.013
C2 −0.226 −0.217
H21 0.109 0.109
H22 0.106 0.108 −0.011 −0.001
C3 0.105 0.110
H31 0.059 0.041
F32 −0.173 −0.171 −0.009 −0.020
C5 0.056 0.039
F51 −0.175 −0.173
H52 0.102 0.107 −0.017 −0.027
C6 −0.243 −0.234
H61 0.088 0.088
H62 0.093 0.092
H63 0.088 0.089 0.026 0.035