{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,24]],"date-time":"2026-07-24T14:33:14Z","timestamp":1784903594708,"version":"3.55.0"},"reference-count":31,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2025,2,4]],"date-time":"2025-02-04T00:00:00Z","timestamp":1738627200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2025,2,5]]},"abstract":"<jats:title>ABSTRACT<\/jats:title><jats:p>The geometrical, electronic and vibrational properties of LaCrO have been investigated by using an all electron Gaussian type basis set, the B3LYP functional and the CRYSTAL code, and compared with KVF: in the two compounds the transition metal is formally in d configuration. The high spin t ground state excludes the Jahn Teller deformation and the orbital ordering. The energy gain due to the rotation of the octahedra (from the cubic space group Pm, N. 221, to space group , N.127, and to , N. 140) in the oxide is about 70 times larger than in the fluoride (5.4 vs. 0.08\u2009mE), due to the larger electrostatic forces (a factor four, as the formal charge doubles in going from F<jats:sup>\u2212<\/jats:sup> to O<jats:sup>2\u2212<\/jats:sup>) and the consequently reduced B\u2010X distances. In KVF, the p states of fluorine are separated by 6.4\u2009eV from the d states of vanadium, whose band is quite narrow (1\u2009eV). In the oxide, on the contrary, the oxygen p states overlap to a large amount with the d states of chromium, whose band is more than 6\u2009eV large. The FM and AFM energy differences, the spin density maps and profiles, and the Mulliken analysis data are also provided for documenting the differences between the oxide and the fluoride.<\/jats:p>","DOI":"10.1002\/jcc.27523","type":"journal-article","created":{"date-parts":[[2025,2,4]],"date-time":"2025-02-04T09:09:11Z","timestamp":1738660151000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["The Structural, Electronic and Vibrational Properties of <scp>LaCrO<\/scp>3$$ {}_3 $$. A Quantum Mechanical Investigation by Using an <i>All Electron<\/i> Gaussian Type Basis Set and a Full Range Hybrid Functional"],"prefix":"10.1002","volume":"46","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8216-8496","authenticated-orcid":false,"given":"Khaled E.","family":"El\u2010Kelany","sequence":"first","affiliation":[{"name":"Institute of Nanoscience and Nanotechnology Kafrelsheikh University  Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8800-3411","authenticated-orcid":false,"given":"Alexander","family":"Platonenko","sequence":"additional","affiliation":[{"name":"Institute of Solid State Physics University of Latvia  Riga Latvia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4701-6654","authenticated-orcid":false,"given":"Klaus","family":"Doll","sequence":"additional","affiliation":[{"name":"Institute of Theoretical Chemistry University of Stuttgart, Molpro Quantum Chemistry Software  Stuttgart Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9821-9128","authenticated-orcid":false,"given":"Roberto","family":"Dovesi","sequence":"additional","affiliation":[{"name":"Accademia Delle Scienze di Torino  Torino Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,2,4]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1107\/s0567740872007976"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1107\/s0567739475001635"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1180\/minmag.2016.080.156"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF01507527"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0567739476001551"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1039\/D3CP00181D"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.48.17006"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1006\/jssc.1998.7961"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022\u20103697(57)90095\u20101"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1109\/TMAG.1966.1065951"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1006\/jssc.1996.0029"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.54.5368"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.79.195110"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.86.235117"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.90.039907"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.60.15674"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.77.073102"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"e_1_2_10_21_1","volume-title":"CRYSTAL17 User's Manual","author":"Dovesi R.","year":"2017"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0004892"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.28.5781"},{"key":"e_1_2_10_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100315a010"},{"key":"e_1_2_10_25_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26781"},{"key":"e_1_2_10_26_1","doi-asserted-by":"publisher","DOI":"10.1088\/1361\u2010648X\/ac6925"},{"key":"e_1_2_10_27_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.27306"},{"key":"e_1_2_10_28_1","doi-asserted-by":"publisher","DOI":"10.1088\/1361\u2010648X\/ac36fe"},{"key":"e_1_2_10_29_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0066586"},{"key":"e_1_2_10_30_1","doi-asserted-by":"publisher","DOI":"10.1088\/1361\u2010648x\/aaea5d"},{"key":"e_1_2_10_31_1","unstructured":"W.Mackrodt A.Platonenko K. E.El\u2010Kelany andR.Dovesi \u201cLow Energy Excitations in LaCrO3Based on a Direct \u0394\u2010SCF Approach \u201d2024."},{"key":"e_1_2_10_32_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.27015"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.27523","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,2,11]],"date-time":"2025-02-11T02:57:20Z","timestamp":1739242640000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.27523"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,2,4]]},"references-count":31,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2025,2,5]]}},"alternative-id":["10.1002\/jcc.27523"],"URL":"https:\/\/doi.org\/10.1002\/jcc.27523","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,2,4]]},"assertion":[{"value":"2024-07-07","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2024-09-23","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-02-04","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e27523"}}