Binding energy estimates

The association rate data determined in this study can be used to make quite a precise binding energy estimate for the aluminum ion-benzene complex. The relation between the association rate constant and the binding energy was made with use of phase space theory (PST) to calculate as a function of E, with a convolution over the Boltzmann distribution of energies and angular momenta of the reactants (see Section VI). PST should be quite a reasonable approximation for... 

MP2 basis set limit binding energy estimates of hydrogen-bonded complexes from extrapolation-oriented basis sets ... 

Table 3.1. Calculations of ground state energies for the oxygen molecule, E/Oj), for the oxygen atoms moved 2.0 nm apart, EjfO—O), and twice the energy of a single oxygen atom, E/20), plus O2 binding energies estimated as the difference between E, and each of the two calculations for separated atoms. The value determined experimentally is -5.2 eV. All calculations use the SV basis set. HF = Hartree-Fock, MP = Moller-Plesset. For the remaining rows see discussion in text.

Binding energy estimates from aminoacyl tRNA synthetases ... 

The maximum is close to binding energies estimated for nickel, rhodium and ruthenium. The calculations (Figure 6.11) by Jones et al. [264] result in the following sequence of activity of the Group VIII metals ... 

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