{"id":388,"date":"2018-01-16T14:09:39","date_gmt":"2018-01-16T14:09:39","guid":{"rendered":"https:\/\/doublelayer.eu\/vilab\/?p=388"},"modified":"2018-01-16T22:19:26","modified_gmt":"2018-01-16T22:19:26","slug":"performance-of-scan-density-functional-for-a-set-of-ionic-liquids","status":"publish","type":"post","link":"https:\/\/doublelayer.eu\/vilab\/2018\/01\/16\/performance-of-scan-density-functional-for-a-set-of-ionic-liquids\/","title":{"rendered":"Performance of SCAN density functional for a set of ionic liquids"},"content":{"rendered":"<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-medium wp-image-387 alignleft\" src=\"https:\/\/doublelayer.eu\/vilab\/wp-content\/uploads\/2018\/01\/blog-1-300x291.png\" alt=\"\" width=\"300\" height=\"291\" srcset=\"https:\/\/doublelayer.eu\/vilab\/wp-content\/uploads\/2018\/01\/blog-1-300x291.png 300w, https:\/\/doublelayer.eu\/vilab\/wp-content\/uploads\/2018\/01\/blog-1-768x745.png 768w, https:\/\/doublelayer.eu\/vilab\/wp-content\/uploads\/2018\/01\/blog-1-1024x993.png 1024w, https:\/\/doublelayer.eu\/vilab\/wp-content\/uploads\/2018\/01\/blog-1-220x213.png 220w, https:\/\/doublelayer.eu\/vilab\/wp-content\/uploads\/2018\/01\/blog-1.png 1237w\" sizes=\"auto, (max-width: 300px) 100vw, 300px\" \/><\/p>\n<p>We have evaluated the performance of a recently developed non-empirical Strongly Constrained and Appropriately Normed (SCAN) density functional on electronic structurecalculations of ionic liquids. We show that SCAN reproduces coupled-cluster results for describing the employed dataset of 48 ionic pairs, and we recommend it for the high-throughput screening of ionic liquids.<\/p>\n<p>This paper was accepted to be published in the International Journal of Quantum Chemistry. For a limited time, it is available free of charge at:\u00a0\u00a0<a href=\"http:\/\/rdcu.be\/DZOT\" target=\"_blank\" rel=\"noopener\">rdcu.be\/DZOT<\/a><\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>We have evaluated the performance of a recently developed non-empirical Strongly Constrained and Appropriately Normed (SCAN) density functional on electronic structurecalculations of ionic liquids. We show that SCAN reproduces coupled-cluster results for describing the employed dataset of 48 ionic pairs, and we recommend it for the high-throughput screening of ionic liquids. This paper was accepted&hellip; <a class=\"read-more\" href=\"https:\/\/doublelayer.eu\/vilab\/2018\/01\/16\/performance-of-scan-density-functional-for-a-set-of-ionic-liquids\/\">Read More<\/a><\/p>\n","protected":false},"author":4,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-388","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"_links":{"self":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/388","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/users\/4"}],"replies":[{"embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/comments?post=388"}],"version-history":[{"count":6,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/388\/revisions"}],"predecessor-version":[{"id":394,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/388\/revisions\/394"}],"wp:attachment":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/media?parent=388"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/categories?post=388"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/tags?post=388"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}