This document contains data from the calculation of reaction kinetics for a reaction involving a reactant and product. It provides the change in Gibbs free energy and change in enthalpy for the reaction, as well as Cartesian coordinates that define the molecular structure of the reactant and product.

1. DG DH
Reactant == G (kcal/mol)
=
102.874
129.096
Mark 45
Product == =
H(kcal/mol) =
83.241 108.341
Mark 45 anion
DG===83.241/102.874== G1 G2
102.874- 83.241
DH====108.341/129.096 = H1 H2
129.096- 108.341
%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