{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,5]],"date-time":"2026-08-05T01:10:32Z","timestamp":1785892232639,"version":"3.56.0"},"reference-count":85,"publisher":"American Chemical Society (ACS)","issue":"2","license":[{"start":{"date-parts":[[2023,1,4]],"date-time":"2023-01-04T00:00:00Z","timestamp":1672790400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,1,4]],"date-time":"2023-01-04T00:00:00Z","timestamp":1672790400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,1,4]],"date-time":"2023-01-04T00:00:00Z","timestamp":1672790400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"publisher","award":["DE-SC0018331"],"award-info":[{"award-number":["DE-SC0018331"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100010842","name":"Temple University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100010842","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000078","name":"Division of Materials Research","doi-asserted-by":"publisher","award":["DMR-1939528"],"award-info":[{"award-number":["DMR-1939528"]}],"id":[{"id":"10.13039\/100000078","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Theory Comput."],"published-print":{"date-parts":[[2023,1,24]]},"DOI":"10.1021\/acs.jctc.2c00953","type":"journal-article","created":{"date-parts":[[2023,1,4]],"date-time":"2023-01-04T20:08:42Z","timestamp":1672862922000},"page":"532-543","source":"Crossref","is-referenced-by-count":34,"title":["Understanding Density-Driven Errors for Reaction Barrier Heights"],"prefix":"10.1021","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3439-4856","authenticated-orcid":true,"given":"Aaron D.","family":"Kaplan","sequence":"first","affiliation":[{"name":"Department of Physics, Temple University, Philadelphia, Pennsylvania19122, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chandra","family":"Shahi","sequence":"additional","affiliation":[{"name":"Department of Physics, Temple University, Philadelphia, Pennsylvania19122, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pradeep","family":"Bhetwal","sequence":"additional","affiliation":[{"name":"Department of Physics, Temple University, Philadelphia, Pennsylvania19122, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Raj K.","family":"Sah","sequence":"additional","affiliation":[{"name":"Department of Physics, Temple University, Philadelphia, Pennsylvania19122, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4237-824X","authenticated-orcid":true,"given":"John P.","family":"Perdew","sequence":"additional","affiliation":[{"name":"Department of Physics, Temple University, Philadelphia, Pennsylvania19122, United States"},{"name":"Department of Chemistry, Temple University, Philadelphia, Pennsylvania19122, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2023,1,4]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.140.A1133"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.45.13244"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.54.16533"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1063\/1.1589733"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00313"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.49.1691"},{"key":"ref7\/cit7","volume-title":"Modern Quantum Chemistry","author":"Szabo A.","year":"1982"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.77.115123"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1063\/1.2723119"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.23.5048"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1063\/1.4869581"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1063\/1.5087065"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1063\/5.0091212"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00347"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1063\/1.5129533"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1063\/5.0010375"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.77.012509"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1063\/1.2987202"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1126\/science.abj6511"},{"key":"ref20\/cit20","volume-title":"Recent Advances in Computational Chemistry","volume":"1","author":"Savin A.","year":"1995"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(97)00758-6"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1063\/1.476976"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1063\/1.1383587"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(19990715)20:9<921::AID-JCC3>3.0.CO;2-K"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1063\/1.3185673"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1093\/nsr\/nwx111"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1063\/1.2566637"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1063\/1.2409292"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1063\/1.2759209"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.111.073003"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-physchem-052516-044957"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.8b02855"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00826"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00391"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.1c00752"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1007\/s002140050343"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1063\/1.1468640"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1063\/5.0070893"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1063\/1.463977"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1063\/1.2940738"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2011.12.017"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.467064"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.32.2010"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c01055"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-26618-9"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.48550\/ARXIV.2207.04169"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP08108H"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.48550\/ARXIV.2207.05794"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/jp045141s"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP04913G"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23981"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1340"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1063\/5.0006074"},{"key":"ref54\/cit54","unstructured":"Zope, R. R.; Baruah, T.; Yamamoto, Y.; Basurto, L.; Diaz, C.; Peralta, J.; Jackson, K. A. FLOSIC 0.1.2, based on the NRLMOL Code of M. R. Pederson, 2022."},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(80)80396-4"},{"key":"ref56\/cit56","unstructured":"Kaplan, A. D.BH76-PySCF-PyFLOSIC, 2022; Public code repository: https:\/\/github.com\/esoteric-ephemera\/BH76-PySCF-PyFLOSIC."},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.5281\/zenodo.7438920"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1063\/1.4907592"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.95.052505"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1063\/1.5120532"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.60.2840"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26062"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1063\/5.0012519"},{"key":"ref64\/cit64","unstructured":"Perdew, J. P.; Schmidt, K. In  Density Functional Theory and Its Applications to Materials; Van Doren, V. E., Van Alsenoy, C., Geerlings, P., Eds. American Institute of Physics, 2001; Vol. 577; p 1."},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.38.3098"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(89)87234-3"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.115.036402"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c02405"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1063\/1.2370993"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b01082"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1021\/j100096a001"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1063\/1.456153"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1063\/1.1627293"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00725"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1063\/1.472933"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1126\/science.aah5975"},{"key":"ref81\/cit81","doi-asserted-by":"crossref","unstructured":"Perdew, J. P. In  Density Functional Methods in Physics; Dreizler, R. M., da Providencia, J., Eds. Plenum: New York, 1985; pp 265\u2013308.","DOI":"10.1007\/978-1-4757-0818-9_10"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.32.3876"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.31.3231"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c01045"},{"key":"ref85\/cit85","unstructured":"Shahi, C.; Kanungo, B.; Kaplan, A. D.; Perdew, J. P.; Gavini, V. Work in progress."}],"container-title":["Journal of Chemical Theory and Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.2c00953","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.2c00953","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T02:27:59Z","timestamp":1682562479000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.2c00953"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,1,4]]},"references-count":85,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2023,1,24]]}},"alternative-id":["10.1021\/acs.jctc.2c00953"],"URL":"https:\/\/doi.org\/10.1021\/acs.jctc.2c00953","relation":{},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"value":"1549-9618","type":"print"},{"value":"1549-9626","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,1,4]]}}}