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Herein, we compare and contrast properties associated with guest binding by means of density functional theory (DFT) calculations using nine different functionals for the M2(dobdc) (dobdc4\u2013 = 2,5-dioxido,1,4-benzenedicarboxylate) series, where M = Mg, Mn, Fe, Co, Ni, Cu, and Zn. Additionally, we perform Quantum Monte Carlo (QMC) calculations for one system to determine if this method can be used to assess the performance of DFT. We also make comparisons with previously published experimental results for carbon dioxide and water and present new methane neutron powder diffraction (NPD) data for further comparison. All of the functionals are able to predict the experimental variation in the binding energy from one metal to the next; however, the interpretation of the performance of the functionals depends on which value is taken as the reference. On the one hand, if we compare against experimental values, we would conclude that the optB86b-vdW and optB88-vdW functionals systematically overestimate the binding strength, while the second generation of van der Waals (vdW) nonlocal functionals (vdw-DF2 and rev-vdW-DF2) correct for this providing a good description of binding energies. On the other hand, if the QMC calculation is taken as the reference then all of the nonlocal functionals yield results that fall just outside the error of the higher-level calculation. The empirically corrected vdW functionals are in reasonable agreement with experimental heat of adsorptions but under bind when compared with QMC, while Perdew\u2013Burke\u2013Ernzerhof fails by more than 20 kJ\/mol regardless of which reference is employed. All of the functionals, with the exception of vdW-DF2, predict reasonable framework and guest binding geometries when compared with NPD measurements. The newest of the functionals considered, rev-vdW-DF2, should be used in place of vdW-DF2, as it yields improved bond distances with similar quality binding energies.<\/jats:p>","DOI":"10.1021\/acs.jpca.7b00076","type":"journal-article","created":{"date-parts":[[2017,4,24]],"date-time":"2017-04-24T10:01:01Z","timestamp":1493028061000},"page":"4139-4151","source":"Crossref","is-referenced-by-count":59,"title":["Performance of van der Waals Corrected Functionals\nfor Guest Adsorption in the M2(dobdc) Metal\u2013Organic\nFrameworks"],"prefix":"10.1021","volume":"121","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6065-0732","authenticated-orcid":true,"given":"Bess","family":"Vlaisavljevich","sequence":"first","affiliation":[{"name":"University of California , , , ,","place":["Berkeley, California, United States, 94720"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Johanna","family":"Huck","sequence":"additional","affiliation":[{"name":"University of California , , , ,","place":["Berkeley, California, United States, 94720"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zeric","family":"Hulvey","sequence":"additional","affiliation":[{"name":"National Institute of Standards and Technology , , , ,","place":["Gaithersburg, Maryland, United States, 20899"]},{"name":"University of Maryland , , ,","place":["College Park, Maryland, United States, 20742"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kyuho","family":"Lee","sequence":"additional","affiliation":[{"name":"Lawrence Berkeley National Laboratory , , , ,","place":["Berkeley, California, United States, 94720"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jarad A.","family":"Mason","sequence":"additional","affiliation":[{"name":"University of California , , , ,","place":["Berkeley, California, United States, 94720"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jeffrey B.","family":"Neaton","sequence":"additional","affiliation":[{"name":"University of California , , , ,","place":["Berkeley, California, United States, 94720"]},{"name":"Lawrence Berkeley National Laboratory , , , ,","place":["Berkeley, California, United States, 94720"]},{"name":"Kavli Energy Nanosciences Institute at Berkeley , , ,","place":["Berkeley, California, United States, 94720"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jeffrey R.","family":"Long","sequence":"additional","affiliation":[{"name":"University of California , , , ,","place":["Berkeley, California, United States, 94720"]},{"name":"University of California , , , ,","place":["Berkeley, California, United States, 94720"]},{"name":"Lawrence Berkeley National Laboratory , , , ,","place":["Berkeley, California, United States, 94720"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Craig M.","family":"Brown","sequence":"additional","affiliation":[{"name":"National Institute of Standards and Technology , , , ,","place":["Gaithersburg, Maryland, United States, 20899"]},{"name":"University of Delaware , , , ,","place":["Newark, Delaware, United States, 19716"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dario","family":"Alfe\u0300","sequence":"additional","affiliation":[{"name":"University College London , , Gower Street , ,","place":["London, United Kingdom, WC1E 6BT"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9169-169X","authenticated-orcid":true,"given":"Angelos","family":"Michaelides","sequence":"additional","affiliation":[{"name":"Thomas Young Centre, University College London , , Gower Street , ,","place":["London, United Kingdom, WC1E 6BT"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4653-8562","authenticated-orcid":true,"given":"Berend","family":"Smit","sequence":"additional","affiliation":[{"name":"University of California , , , ,","place":["Berkeley, California, United States, 94720"]},{"name":"Ecole Polytechnique Fe\u0301de\u0301rale de Lausanne , , Rue de l\u2019Industrie 17 , ,","place":["Sion, Switzerland, CH-1951"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2017,4,24]]},"reference":[{"key":"2026090219324259400_cit1","doi-asserted-by":"publisher","first-page":"1230444","DOI":"10.1126\/science.1230444","article-title":"The Chemistry and\nApplications of Metal-Organic Frameworks","volume":"341","author":"Furukawa","year":"2013","journal-title":"Science"},{"key":"2026090219324259400_cit2","doi-asserted-by":"publisher","first-page":"6058","DOI":"10.1002\/anie.201000431","article-title":"Carbon Dioxide Capture: Prospects\nfor New Materials","volume":"49","author":"D\u2019Alessandro","year":"2010","journal-title":"Angew. 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