20

B3LYP is still a decent functional at its level of theory (single-hybrid functional), but you're right that there's a general criticism of it, which I largely hear in the form of people saying things like "all they did was B3LYP/6-31G*" to criticize non-experts that blindly use this combination which became the "default" in chemistry for ...


17

I think this review¹ by Head-Gordon is a useful supplement to Nike's answer. Its combines a review of functional development, a benchmarking of various functionals, and an explanation of the design process for the $\omega$B97 functionals. Its also open access, so its a great resource if you are interested in DFT functionals in general. They benchmarked 200 ...


16

I don't have too much to add to the answers of Nike Dattani and Tyberius, but I think the crux is that its capabilities have been historically overestimated. One particular failing of B3LYP is that it tends to underestimate bond energies. However, since the small (and fast) 6-31G* basis set will lead to overbinding, the famous combination B3LYP/6-31G* ended ...


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