Digitale Medien
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
97 (1992), S. 9216-9221
ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
Gradient corrected density functionals yield average errors in the ionization potentials of 0.3–0.8 eV. The average errors in the dissociation energies of the diatomic cations are similar to the corresponding errors of the neutral molecules, i.e., 0.2–0.6 eV. The wrong behavior of the potential curves of the dimer cations at large distances calculated with these functionals does not affect the accuracy of De.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.463297
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