DG DH Reactant == G (kcal/mol) = 102.874 129.096 Mark 45 Product == = H(kcal/mol) = 83.24 1 108.3 41 Mark 45 anion DG===83.241/102.874== G1 G2 102.8 74- 83.24 1 DH====108.341/129.096 = H1 H2 129.0 96- 108.3 41 %NProcShared=2 #n RHF/6-31G(d) Opt Freq gfoldprint pop=full Title 0 1 C -6.33290 0.18750 1.50950 C -5.38240 -0.77170 1.50780 C -4.10710 -0.12540 1.50660 C -4.27340 1.20300 1.50740 C -5.70190 1.57030 1.50940 H -7.39840 0.01230 1.51070 H -5.54230 -1.83810 1.50750 H -5.98310 2.12800 2.40710 H -5.98530 2.12890 0.61290 C -0.29250 2.45860 1.50370 C -1.26130 3.47620 1.50510 C -2.62500 3.16890 1.50640 C -2.98440 1.83570 1.50620 C -2.01050 0.81100 1.50480 C -0.66010 1.11230 1.50350 H -0.93750 4.51340 1.50520 C -2.67760 -0.54930 1.50480 H -2.42060 -1.11210 2.40650 H -2.42250 -1.11120 0.60190

Z matrix anion g09

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DG DHReactant == G (kcal/mol) =

102.874 129.096

Mark 45Product == = H(kcal/mol) = 83.241 108.341

Mark 45 anionDG===83.241/102.874== G1 G2

102.874- 83.241

DH====108.341/129.096 = H1 H2129.096- 108.341

%NProcShared=2#n RHF/6-31G(d) Opt Freq gfoldprint pop=full

Title

0 1C -6.33290 0.18750 1.50950C -5.38240 -0.77170 1.50780C -4.10710 -0.12540 1.50660C -4.27340 1.20300 1.50740C -5.70190 1.57030 1.50940H -7.39840 0.01230 1.51070H -5.54230 -1.83810 1.50750H -5.98310 2.12800 2.40710H -5.98530 2.12890 0.61290C -0.29250 2.45860 1.50370C -1.26130 3.47620 1.50510C -2.62500 3.16890 1.50640C -2.98440 1.83570 1.50620C -2.01050 0.81100 1.50480C -0.66010 1.11230 1.50350H -0.93750 4.51340 1.50520C -2.67760 -0.54930 1.50480H -2.42060 -1.11210 2.40650H -2.42250 -1.11120 0.60190