{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,8]],"date-time":"2026-01-08T20:28:59Z","timestamp":1767904139326,"version":"3.49.0"},"reference-count":75,"publisher":"American Chemical Society (ACS)","issue":"4","license":[{"start":{"date-parts":[[2022,2,16]],"date-time":"2022-02-16T00:00:00Z","timestamp":1644969600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,2,16]],"date-time":"2022-02-16T00:00:00Z","timestamp":1644969600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,2,16]],"date-time":"2022-02-16T00:00:00Z","timestamp":1644969600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100000038","name":"Natural Sciences and Engineering Research Council of Canada","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100000038","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,2,28]]},"DOI":"10.1021\/acs.jcim.1c01048","type":"journal-article","created":{"date-parts":[[2022,2,16]],"date-time":"2022-02-16T21:10:33Z","timestamp":1645045833000},"page":"829-840","source":"Crossref","is-referenced-by-count":8,"title":["Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron Subphthalocyanines"],"prefix":"10.1021","volume":"62","author":[{"given":"Devon P.","family":"Holst","sequence":"first","affiliation":[{"name":"Department of Chemical Engineering and Applied Chemistry, University of Toronto, 200 College Street, Toronto M5S 3E5, Ontario, Canada"},{"name":"Department of Chemistry, University of Toronto, 80 St George Street, Toronto M5S 3H6, Ontario, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pascal","family":"Friederich","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Toronto, 80 St George Street, Toronto M5S 3H6, Ontario, Canada"},{"name":"Department of Computer Science, University of Toronto, 214 College Street, Toronto M5T 3A1, Ontario, Canada"},{"name":"Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen 76344, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8277-4434","authenticated-orcid":true,"given":"Al\u00e1n","family":"Aspuru-Guzik","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Toronto, 80 St George Street, Toronto M5S 3H6, Ontario, Canada"},{"name":"Department of Computer Science, University of Toronto, 214 College Street, Toronto M5T 3A1, Ontario, Canada"},{"name":"Vector Institute for Artificial Intelligence, 661 University Ave Suite 710, Toronto M5G 1M1, Ontario, Canada"},{"name":"Lebovic Fellow, Canadian Institute for Advanced Research (CIFAR), 661 University Avenue, Toronto M5G 1M1, Ontario, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6086-7445","authenticated-orcid":true,"given":"Timothy P.","family":"Bender","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering and Applied Chemistry, University of Toronto, 200 College Street, Toronto M5S 3E5, Ontario, Canada"},{"name":"Department of Chemistry, University of Toronto, 80 St George Street, Toronto M5S 3H6, Ontario, Canada"},{"name":"Department of Materials Science and Engineering, University of Toronto, 184 College Street, Toronto M5S 3E4, Ontario, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2022,2,16]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1002\/tcr.20139"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/am3015197"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1039\/c6ta02457b"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.7b01892"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1063\/1.96937"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.optmat.2017.11.028"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1063\/1.121982"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1002\/(sici)1521-4095(199803)10:5<365::aid-adma365>3.0.co;2-u"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1080\/15421400601009278"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1088\/0957-4484\/27\/35\/355401"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/jp1094992"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.tet.2018.01.029"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b05916"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/jz200866s"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1039\/c1ee02056k"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms1451"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.joule.2017.10.006"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1007\/bf00912939"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/ja046759i"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/pip.2226"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acsenergylett.6b00716"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acsaem.8b01918"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acsaem.7b00180"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.201301413"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/jp1092306"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1007\/bf00128336"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20425"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23222"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1063\/1.4817404"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/jp061633o"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/jp304386x"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ic501463q"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1103\/physreva.38.3098"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1103\/physrevb.33.8822"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1103\/physrevb.37.785"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(89)87234-3"},{"key":"ref38\/cit38","volume-title":"Electronic Structure of Solids \u203291","author":"Perdew J. P.","year":"1991"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1103\/physrevb.46.6671"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1103\/physrevb.48.4978.2"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1103\/physrevb.54.16533"},{"key":"ref42\/cit42","volume-title":"Electronic Density Functional Theory Recent Progress and New Directions","author":"Burke K. J. P. P.","year":"1998"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1080\/00268970010023435"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/jz201170d"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1039\/c6sc00705h"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1063\/1.478522"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1039\/c3cp54374a"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1063\/1.455064"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1063\/1.460447"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1063\/1.438980"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1063\/1.438955"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1063\/1.474865"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1063\/1.1673095"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1063\/1.433731"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.457230"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540111013"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1063\/1.460367"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1063\/1.470438"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1039\/b515623h"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1002\/qua.20479"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-007-0233-4"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-012-1667-x"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-4-17"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/je3005112"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1039\/c9nj04093e"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.5b01254"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.7b11157"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/am100632y"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/am508491v"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1039\/c5ta07173a"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1039\/c4ta06759b"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00143"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1063\/1.3453683"},{"key":"ref75\/cit75","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J. J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Keith, T. A.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J. Gaussian 16, Rev. C.01: Wallingford, CT, 2016."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c01048","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T20:08:56Z","timestamp":1682539736000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c01048"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,2,16]]},"references-count":75,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2022,2,28]]}},"alternative-id":["10.1021\/acs.jcim.1c01048"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.1c01048","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,2,16]]}}}