Testing the performance of density functionals for the calculation of energetic properties of complex-forming radical-molecule reactions
✍ Scribed by Kosztyu, Róbert ;Lendvay, György
- Book ID
- 106513089
- Publisher
- Springer
- Year
- 2009
- Tongue
- English
- Weight
- 291 KB
- Volume
- 96
- Category
- Article
- ISSN
- 0133-1736
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📜 SIMILAR VOLUMES
Nonlocal density functional calculations and a semiempirical modified Born method for computing free energies of hydration were used to calculate the electrode potentials for a series of nitroimidazoles to a mean accuracy of about 80 mV. The density functional calculations used the nonlocal Becke '8
Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used