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This paper reports on the calculations of one\u2010bond\n                    <jats:sup>31<\/jats:sup>\n                    P\uf8ff\n                    <jats:sup>77<\/jats:sup>\n                    Se and\n                    <jats:sup>31<\/jats:sup>\n                    P\uf8ff\n                    <jats:sup>125<\/jats:sup>\n                    Te NMR spin\u2013spin coupling constants (SSCCs) in the series of phosphine selenides and tellurides. The applicability of the combined computational approach to the one\u2010bond\n                    <jats:sup>31<\/jats:sup>\n                    P\uf8ff\n                    <jats:sup>77<\/jats:sup>\n                    Se and\n                    <jats:sup>31<\/jats:sup>\n                    P\uf8ff\n                    <jats:sup>125<\/jats:sup>\n                    Te SSCCs, incorporating the composite nonrelativistic scheme, built of high\u2010accuracy correlated SOPPA (CC2) and Coupled Cluster Single and Double (CCSD) methods and the Density Functional Theory (DFT) relativistic corrections (four\u2010component level), was examined against the experiment and another scheme based on the four\u2010component relativistic DFT method. A special\n                    <jats:italic>J<\/jats:italic>\n                    \u2010oriented basis set (acv3z\u2010J) for selenium and tellurium atoms, developed previously by the authors, was used throughout the NMR calculations in this work at the first time. The proposed computational methodologies (combined and \u2018pure\u2019) provided a reasonable accuracy for\n                    <jats:sup>31<\/jats:sup>\n                    P\uf8ff\n                    <jats:sup>77<\/jats:sup>\n                    Se and\n                    <jats:sup>31<\/jats:sup>\n                    P\uf8ff\n                    <jats:sup>125<\/jats:sup>\n                    Te SSCCs against experimental data, characterizing by the mean absolute percentage errors of about 4% and 1%, and 12% and 8% for selenium and tellurium species, respectively. The present study reports typical relativistic corrections to\n                    <jats:sup>77<\/jats:sup>\n                    Se\uf8ff\n                    <jats:sup>31<\/jats:sup>\n                    P and\n                    <jats:sup>125<\/jats:sup>\n                    Te\uf8ff\n                    <jats:sup>31<\/jats:sup>\n                    P SSCCs, calculated within the four\u2010component DFT formalism for a broad series of tertiary phosphine selenides and tellurides with different substituents at phosphorus.\n                  <\/jats:p>","DOI":"10.1002\/mrc.5058","type":"journal-article","created":{"date-parts":[[2020,5,26]],"date-time":"2020-05-26T12:30:50Z","timestamp":1590496250000},"page":"929-940","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":14,"title":["Correlated\n                    <i>ab initio<\/i>\n                    calculations of one\u2010bond\n                    <sup>31<\/sup>\n                    P\uf8ff\n                    <sup>77<\/sup>\n                    Se and\n                    <sup>31<\/sup>\n                    P\uf8ff\n                    <sup>125<\/sup>\n                    Te spin\u2013spin coupling constants in a series of P\uf8feSe and P\uf8feTe systems accounting for relativistic effects (part 2)"],"prefix":"10.1002","volume":"58","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1089-3864","authenticated-orcid":false,"given":"Irina L.","family":"Rusakova","sequence":"first","affiliation":[{"name":"A. 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