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Density Functional Theory popularity poll


Marcel Swart Matthias Bickelhaupt Miquel Duran


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Popularity poll density functionals 2015 (#DFT15poll)

The 2015 edition of the Annual DFT Popularity Poll HAS STARTED. Your preferences for the poll can be entered HERE!

This year's edition will mark a change with respect to the previous editions: a THIRD question is now added where participants can indicate for each functional on the list (both Primera and Segona Divisió 2015), what is their preference for a total of 11 properties (see also Rule #8):

  1. Reaction barriers
  2. Vibrational frequencies, Normal modes, Thermodynamics
  3. Dispersion energy, π-π stacking
  4. Hydrogen bonds
  5. Excitation energies and chiroptical properties
  6. Main group elements
  7. Transition metals
  8. Relativistic elements
  9. NMR shieldings, NMR couplings
  10. Geometries
  11. Spin-state splittings

For each of these one can choose between the following five preferences:
++ Love it ; + Like it ; 0 Neutral ; - Dislike it ; -- Hate it

Primera Divisió 2015

wB97X-D, B2PLYP, B3LYP, B3LYP-D, B3PW91, B97-D, BLYP, BP86, CAM-B3LYP, HSE, LDA, M06, M06-2X, M06-L, PBE, PBE0 (PBE1PBE), PW91, revTPSS, RPA, TPSSh

Segona Divisió 2015

APBE, B3LYP*, BHandH, DSD-BLYP, DSD-PBEP86, tau-HCTH, LB94, LC-wPBE, LC-PBE, M05, M05-2X, mPW1K, OLYP, PW6B95, PWPB95-D3, revPBE, revTPSS-D, RPBE, SAOP, SSB-D

Suggestions (10 slots available in total): MN12L, S12g, S12h, optB88-vdW, X, X, X, X, X, X

Results from last year's poll

The results of last year's poll are available (see newsitem) here.
Since that was the FIFTH edition, it has been highlighted as well on the Nature Chemistry blog.