b3lyp d3 gaussian 09

GMTKN55 comprises relative energies based on single-point calculations and it is accessible to the user community via a dedicated website. That being said, the by far best double hybrids in this category—and also the best DFAs out of all 83—are the three DSD methods Table 3. Test Ca Hessian is read for the first step but never calculated. Pure DFT calculations will often want to take advantage of density fitting.

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