DFT Functionals Quiz

by Jonathon Vandezande · Jan 10, 2025

Ready to test your knowledge of density-functional-theory functionals (minus dispersion corrections) in a multiple-choice game of "real or fake"?

1. M05-L

2. PBE

3. MS1

4. revPBE0

5. PBX

6. ωB97X-2

7. B3LYP

8. B97

9. QQQ

10. M06-L

11. MS13

12. DSD-PBEPBE

13. LINK

14. B2PLYP2PLYP

15. ΩB97X

16. TPSSh

17. B5LYP

18. revB3LYP2

19. ωB97X

20. BLIP

21. CAM-B5LYP

22. BLYP

23. B97M

24. M06-2X

25. ωB97M(2)

26. B97R

27. ωB97M

28. TPSS

29. MINIX

30. ωM05

This quiz is modified from a version originally made for Rowan's employees. The real functionals are derived from those suggested in the QChem manual. The fake ones were deliberately designed to baffle even the most seasoned DFT experts. To learn more about the various classes of DFT functionals, how they're constructed, and which ones Rowan recommends, check out our article on The "Charlotte's Web" of Density-Functional Theory (DFT).

Banner background image

Start running calculations in minutes!

Our platform lets you submit, view, analyze, and share calculations using cutting-edge methods trusted by hundreds of leading scientists. We give every new user 500 free credits to start, plus more every week. Making an account and running your first calculation takes only seconds: start using Rowan today!

Start computing →

What to read next

Returning from Retreat

Returning from Retreat

the fruits of our time in the Finger Lakes; a bountiful harvest of research miniblogs; manifold platform improvements
Nov 9, 2026 · Ari Wagen, Corin Wagen, Spencer Schneider, Zach Fried, Jonathon Vandezande, and Eli Mann
Do Boltz-2's Structure and Affinity Predictions Agree?

Do Boltz-2's Structure and Affinity Predictions Agree?

Comparing Boltz-2's initial and affinity-stage structures across 600 complexes, and testing how pose differences affect predicted affinity.
Nov 9, 2026 · Zachary Fried
Building a Frontier Lab for Chemistry: A Conversation With Hatem Helal

Building a Frontier Lab for Chemistry: A Conversation With Hatem Helal

A conversation with Hatem Helal, the founder of Potential Sciences.
Nov 6, 2026 · Corin Wagen
Modeling Carbonyl–Olefin Metathesis with Neural Network Potentials

Modeling Carbonyl–Olefin Metathesis with Neural Network Potentials

Reproducing a tricky mechanistic result from grad school with LLMs and NNPs.
Nov 2, 2026 · Corin Wagen
Do Co-folding Models Notice When You Change the Pocket?

Do Co-folding Models Notice When You Change the Pocket?

Running published pocket-mutation tests on six co-folding models in Rowan.
Nov 2, 2026 · Spencer Schneider
Modeling Selectivity with Low-Cost Binding-Affinity Methods

Modeling Selectivity with Low-Cost Binding-Affinity Methods

Exploring whether Vina, Gnina, Boltz, Nesso, or UMA can capture trends in JAK1/JAK2 selectivity.
Oct 28, 2026 · Ari Wagen
Making FEP Better

Making FEP Better

RESP charges, per-ligand custom forcefields, & cofactors in FEP; natural transition orbitals and transition densities; probing LLM capabilities in folding proteins; design for nighthawks
Oct 20, 2026 · Corin Wagen, Eli Mann, Jonathon Vandezande, Ari Wagen, and Ishaan Ganti
Persistent Hydration Sites and Water Exchange in Daraxonrasib Simulations

Persistent Hydration Sites and Water Exchange in Daraxonrasib Simulations

A site can stay occupied even as individual water molecules come and go.
Oct 19, 2026 · Ishaan Ganti
Testing Binding-Affinity Prediction in Rowan

Testing Binding-Affinity Prediction in Rowan

Benchmarking single-point interaction energies and ML affinity models in Rowan's binding-affinity workflow on the JACS set, and how much pose optimization and pocket selection matter.
Oct 13, 2026 · Zachary Fried
Guided Inverse Folding with LLMs

Guided Inverse Folding with LLMs

Testing frontier LLMs on guided protein inverse folding, sequence diversity, and ligand-selective design.
Oct 7, 2026 · Ishaan Ganti