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To align with experimental results, accurately determining the bond dissociation energy requires an explicit consideration of SOC. For ab\u00a0initio calculations, correcting for basis set superposition error proves essential for obtaining quantitatively accurate values consistent with the experimental value. We calculate vertical excitation energies and systematically characterize the potential energy curves (PECs) along the C\u2013I dissociation coordinate. This study establishes explicit excited state assignments for VI for the first time, highlighting the significant role of triplet states, particularly the 4A\u2032 and 4A\u2033 states in photodissociation dynamics. These states are found to contribute the broad UV absorption band around 250\u00a0nm mainly through \u03c3* \u2190 n\u2033 and \u03c3* \u2190 n\u2032 excitations rather than the previously proposed \u03c0* \u2190 n\u2033 excitation. Our calculated PECs provide theoretical validation and detailed explanations for the experimentally observed wavelength-dependent quantum yields and anisotropy parameters of I(2P3\/2) and I*(2P1\/2) species.<\/jats:p>","DOI":"10.1063\/5.0272176","type":"journal-article","created":{"date-parts":[[2025,7,28]],"date-time":"2025-07-28T10:59:24Z","timestamp":1753700364000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":1,"title":["Spin\u2013orbit <i>ab\u00a0initio<\/i> and density functional theory study of vinyl iodide: Molecular properties and photodissociation dynamics"],"prefix":"10.1063","volume":"163","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7783-0200","authenticated-orcid":false,"given":"Joonghan","family":"Kim","sequence":"first","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jeongmin","family":"Park","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ingyeong","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wonil","family":"Seo","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yurim","family":"Jin","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-2025-6270","authenticated-orcid":false,"given":"Junho","family":"Lee","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST) 2 , Daejeon 34141,","place":["Republic of Korea"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9578-5722","authenticated-orcid":false,"given":"Tae Kyu","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST) 2 , Daejeon 34141,","place":["Republic of Korea"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2025,7,28]]},"reference":[{"key":"2025072806591676100_c1","doi-asserted-by":"publisher","first-page":"135","DOI":"10.1016\/0301-0104(95)00420-3","article-title":"Photodissociation of CF3Br at 193\u00a0nm: Evidence for a distorted dissociation pathway","volume":"204","year":"1996","journal-title":"Chem. 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