{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,12]],"date-time":"2026-09-12T06:38:37Z","timestamp":1789195117046,"version":"build-2803163510"},"reference-count":52,"publisher":"American Chemical Society (ACS)","issue":"24","license":[{"start":{"date-parts":[[2022,6,8]],"date-time":"2022-06-08T00:00:00Z","timestamp":1654646400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,6,8]],"date-time":"2022-06-08T00:00:00Z","timestamp":1654646400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,6,8]],"date-time":"2022-06-08T00:00:00Z","timestamp":1654646400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000181","name":"Air Force Office of Scientific Research","doi-asserted-by":"publisher","award":["FA9550-20-1-0360"],"award-info":[{"award-number":["FA9550-20-1-0360"]}],"id":[{"id":"10.13039\/100000181","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2022,6,23]]},"DOI":"10.1021\/acs.jpca.2c02347","type":"journal-article","created":{"date-parts":[[2022,6,8]],"date-time":"2022-06-08T14:45:24Z","timestamp":1654699524000},"page":"3957-3963","source":"Crossref","is-referenced-by-count":14,"title":["Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings"],"prefix":"10.1021","volume":"126","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0827-1062","authenticated-orcid":true,"given":"Gautam D.","family":"Stroscio","sequence":"first","affiliation":[{"name":"Department of Chemistry, Chicago Center for Theoretical Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, University of Chicago, Chicago, Illinois 60637-5418, United States"},{"name":"Argonne National Laboratory, Lemont, Illinois 60439, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6332-4198","authenticated-orcid":true,"given":"Chen","family":"Zhou","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7742-7294","authenticated-orcid":true,"given":"Donald G.","family":"Truhlar","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5227-1396","authenticated-orcid":true,"given":"Laura","family":"Gagliardi","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Chicago Center for Theoretical Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, University of Chicago, Chicago, Illinois 60637-5418, United States"},{"name":"Argonne National Laboratory, Lemont, Illinois 60439, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2022,6,8]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/cr400415k"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC04682K"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/acs.organomet.8b00334"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.9b05102"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41929-019-0385-5"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.8b12479"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00896"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00936"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/jp973346d"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10142"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20458"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/jp3021563"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/ct500103h"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/j100377a012"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1002\/9780470142943.ch7"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/ct200597h"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00714"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b01005"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.7b12710"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01277"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ct500483t"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.6b00471"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/j100377a011"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1063\/1.2920188"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1063\/1.2883981"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1063\/1.4905329"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","unstructured":"Freitag, L.; Reiher, M. In  Quantum Chemistry and Dynamics of Excited States; John Wiley & Sons, Ltd.: Hoboken, NJ, 2020; pp 205\u2013245.","DOI":"10.1002\/9781119417774.ch7"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00213"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.8b02391"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201803380"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/ja00843a015"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1063\/1.436532"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/ja00453a022"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1063\/1.439266"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(79)80685-5"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/ja020391c"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201402472"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b01722"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1807027115"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b04636"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.0c00249"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c02956"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/jp031064+"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/jp0581126"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00532"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1063\/5.0004835"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1063\/1.4939000"},{"key":"ref48\/cit48","unstructured":"Freitag, L.; Keller, S.; Knecht, S.; Lindh, R.; Ma, Y.; Stein, C. J.; Reiher, M. Unpublished manuscript."},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.33.3742"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00609"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.83.012508"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/ct5008235"}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.2c02347","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.2c02347","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,28]],"date-time":"2023-04-28T01:17:22Z","timestamp":1682644642000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpca.2c02347"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,6,8]]},"references-count":52,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2022,6,23]]}},"alternative-id":["10.1021\/acs.jpca.2c02347"],"URL":"https:\/\/doi.org\/10.1021\/acs.jpca.2c02347","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,6,8]]}}}