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  • 08:25, 7 April 2023 VirgieFain75 talk contribs created page Calculation Of Atomization Energies — GPAW (Created page with "<br>We extract the energy into the e2 variable. In response to Blaha et al. ], an all-electron calculation with PBE provides an atomization vitality of 4.Fifty four eV, which is in good agreement with our PAW result. The power of the spin polarized hydrogen atom is -1.09 eV. False, then we get nearly zero eV. This quantity ought to converge to exactly zero for a really large cell and a really excessive grid-point density, as a result of the energy of a non spin-polarized...")