Rowan

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This quiz is modified from a version originally made for Rowan's employees.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

What to Read Next

Benchmarking Protein–Ligand Interaction Energy

Benchmarking Protein–Ligand Interaction Energy

How new low-cost computational methods perform on the PLA15 benchmark.
Jul 11, 2025 · Ishaan Ganti
Efficient Black-Box Prediction of Hydrogen-Bond-Donor and Acceptor Strength

Efficient Black-Box Prediction of Hydrogen-Bond-Donor and Acceptor Strength

Here, we report a robust black-box workflow for predicting site-specific hydrogen-bond basicity and acidity in organic molecules with minimal computational cost.
Jul 1, 2025 · Corin C. Wagen
Tracking Boltz-2 Benchmarks

Tracking Boltz-2 Benchmarks

Tracking the community's response to the new Boltz-2 model, plus some notes about Chai-2.
Jul 1, 2025 · Corin Wagen
g-xTB, Credit Usage, & More

g-xTB, Credit Usage, & More

the new g-xTB model from Grimme and co-workers; an easy visual overview of credit usage; better credit handling for organizations; bulk PDB download; a new collapsible JSON viewer
Jun 27, 2025 · Jonathon Vandezande, Ari Wagen, Spencer Schneider, and Corin Wagen
Representing Local Protein Environments With Atomistic Foundation Models

Representing Local Protein Environments With Atomistic Foundation Models

A guest post about how to use NNP embeddings for other prediction tasks.
Jun 20, 2025 · Meital Bojan and Sanketh Vedula
Co-Folding Updates

Co-Folding Updates

Boltz-2 FAQ and launch event recap; new visuals for co-folding workflows; new submission options; PDB bugfixes; new credit-management tools
Jun 12, 2025 · Ari Wagen, Spencer Schneider, and Corin Wagen
The Boltz-2 FAQ

The Boltz-2 FAQ

Questions and answers about the Boltz-2 biomolecular foundation model.
Jun 9, 2025 · Corin Wagen and Ari Wagen
Cleaning the Tap Room

Cleaning the Tap Room

beer and bezos; terms-of-service and privacy-policy updates; more deployment options; compliance requirements and country restrictions; a blog post about transition states
Jun 6, 2025 · Ari Wagen and Corin Wagen
BREAKING: Boltz-2 Now Live On Rowan

BREAKING: Boltz-2 Now Live On Rowan

This morning, a team of researchers from MIT and Recursion released Boltz-2, an open-source protein–ligand co-folding model.
Jun 6, 2025 · Corin Wagen, Spencer Schneider, and Ari Wagen
How to Run Boltz-2

How to Run Boltz-2

Step-by-step guides on how to run the Boltz-2 model locally and through Rowan's computational_chemistry platform.
Jun 6, 2025 · Corin Wagen