# Tag Info

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 ...

8

I did some work during my rotation in the Brooks group on surfaces that could act as abiogenesis sources (self-sustaining chemical reactions that become living organisms). Key considerations for Heterogeneous catalysis are: The timescales of your reaction, in our case it was a 24hr high pressure/temperature reaction so we required a driving force to have ...

3

To add some further information to Raz's answer, it is also possible to talk about the nanoparticle case. With computing power getting stronger and codes becoming more efficient it is becoming more and more possible to explore almost physical systems. Nanoparticles for example can be modeled directly based on either experimental observations (TEM, XRD, XPS ...

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