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• DFT good for geometries, often not as good for energies • B3LYP works really well and is hard to beat (usually) • Minnesota functionals (M05-2X, M06-2X, M06-L, etc) seem to work well also (but can be sensitive to the numerical integration grid) • Barrier heights often underestimated

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For over 40 years, the Association has served as the official trade organization and voice of the U.S. and international self storage industry. 8.9.1. Many Body Schrödinger Equation¶. We use (Hartree) atomic units in this whole section about DFT. We use the Born-Oppenheimer approximation, which says that the nuclei of the treated atoms are seen as fixed.

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The virtual orbitals are slightly shifted to meet the TD-DFT predictions for tions are solved in a self-consistent procedure, where the search of new KS (12) Gupta, R. B. Hydrogen Fuel: Production, Transport, and Storage;.

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