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This quiz is modified from a version originally made for Rowan's employees.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

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