Rescaled reduced gradient as a function of .
Dissociation of several homonuclear diatomic cations with HF theory and with several functionals based on the PBE GGA. The experimental equilibrium bond length and dissociation energy is marked by the symbol “.” Top panel: (experiment: Ref. 56). Middle panel: (experiment: Ref. 57). Bottom panel: (experiment: Ref. 58).
Longitudinal polarizability per fragment with HF and several functional based on the PBE GGA, plotted against one over the number of fragments.
The one-dimensional periodic chain of water molecules. Optimized parameters are listed in Table III.
Longitudinal polarizability per fragment with HF and several functional based on the PBE GGA, plotted against one over the number of fragments. This extends Fig. 3 by adding the result for the PBE-HH global hybrid.
Rydberg excitations (eV) in some small molecules.
Errors in Raman activities for 29 vibrational modes in , , , , , , and , given in .
Optimized geometry (angstrom and degrees) of the one-dimensional water chain calculated with the basis set and different functionals. See Fig. 4 for the definition of the geometry parameters.
Characteristics of IR and Raman vibrational spectra of a one-dimensional water chain (Fig. 4) calculated with the basis set and different functionals.
Delocalization errors in , , and for PBE, HSE, PBEh, PBE-HH, and . We report the energy difference evaluated at 10 Å, in kcal/mol.
Mean and mean absolute errors in the BH6 set of reaction barrier heights (kcal/mol) and Rydberg excitation energies of , CO, and (eV) from PBE, HSE, PBEh, PBE-HH, and .
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