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It has been demonstrated experimentally that it can be formed in conditions compatible with the interstellar medium (ISM). It is also a precursor of another ion-pair, H\n                      <jats:sub>3<\/jats:sub>\n                      O\n                      <jats:sup>+<\/jats:sup>\n                      (MetOH)\n                      <jats:sub>3<\/jats:sub>\n                      Cl\n                      <jats:sup>\u2212<\/jats:sup>\n                      , suggested as an important prebiotic species in the ISM. Aiming to help the detection of the former ion-pair several properties of its n-3\u00a0s and n-3p singlet and triplet Rydberg states have been studied through a highly correlated\n                      <jats:italic>ab-initio<\/jats:italic>\n                      method. The vertical excitation energies (\u0394E\n                      <jats:sub>v<\/jats:sub>\n                      ), oscillator strengths (\n                      <jats:italic>f<\/jats:italic>\n                      ), dipole moments (\u03bc), diradical character, participation ratio of natural transition orbitals (PR\n                      <jats:sub>NTO<\/jats:sub>\n                      ), single-excitation character (\u03a9), charge-transfer numbers and the singlet\u2013triplet gaps (\u0394E\n                      <jats:sub>ST<\/jats:sub>\n                      ) have been studied at the ground state (gs) geometry. The energies of the two lowest-lying dissociation channels have also been computed. Our highest-level results for \u0394E\n                      <jats:sub>v<\/jats:sub>\n                      of the n-3\u00a0s singlet states are between 6.63 and 6.65\u00a0eV, while for n-3p one has 7.40 to 7.74\u00a0eV. Previous TD-DFT results are\u2009~\u20090.84 to 0.95\u00a0eV lower, but our results nicely agree with available CASPT2 results for the n-3\u00a0s states. The brighter state is the 2nd n-3\u00a0s state, with\n                      <jats:italic>f<\/jats:italic>\n                      \u2009=\u20090.172 at the highest-level. While the gs is essentially a closed-shell state, consistent with the [H\n                      <jats:sub>3<\/jats:sub>\n                      O(H\n                      <jats:sub>2<\/jats:sub>\n                      O)\n                      <jats:sub>3<\/jats:sub>\n                      ]\n                      <jats:sup>+<\/jats:sup>\n                      Cl\n                      <jats:sup>\u2212<\/jats:sup>\n                      ion pair, all n-3\u00a0s and n-3p singlet states have high diradical characters, consistent with their small \u0394E\n                      <jats:sub>ST<\/jats:sub>\n                      values and with their nature as charge-recombination (CR) states. For most of the cases the CR characters are consistent with a decrease of \u03bc. A possible deactivation pathway for the n-3\u00a0s states, involving their optimized geometries and a four-states conical intersection, is discussed. Our highest-level results yield the ionic channel 0.46\u00a0eV lower than the neutral channel. \u03a9 indicates dominant single-excitation character for all Rydberg states, while PR\n                      <jats:sub>NTO<\/jats:sub>\n                      indicates multi-configurational character only for few n-3p states.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>\n                      The multi-reference configuration interaction with singles and doubles (MR\u2013CISD) calculations (including size-extensivity corrections) have been employed. Size-extensivity corrections have only been applied for \u0394E\n                      <jats:sub>v<\/jats:sub>\n                      and for the energies of the dissociation channels.\n                      <jats:italic>f<\/jats:italic>\n                      , \u03bc and \u0394E\n                      <jats:sub>ST<\/jats:sub>\n                      have been computed from the MR-CISD wavefunctions. PR\n                      <jats:sub>NTO<\/jats:sub>\n                      , \u03a9 and the charge-transfer numbers (from which the nature of the excited states in terms of local, charge-transfer or CR states are obtained) have been computed from the one-electron transition density matrix. Three basis sets have been employed. The smallest one is the Pople\u2019s 6\u201331+\u2009+G**, while the second one is a mixed basis set based on the aug-cc-pVDZ and the d\u02b9-aug-cc-pVDZ (a reduced d-aug-cc-pVDZ basis set). The third one is also a mixed basis set, consisting of the aug-cc-pVDZ and the universal Rydberg basis set of Kaufman et al. The possible deactivation pathway for the n-3\u00a0s states has only been studied at the MR-CISD level with the smallest basis set.\n                    <\/jats:p>\n                  <\/jats:sec>","DOI":"10.1007\/s00894-026-06912-3","type":"journal-article","created":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T09:56:27Z","timestamp":1788342987000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["MR-CISD investigation (including extensivity corrections) of Rydberg n-3\u00a0s and n-3p states of the smallest ionized HCl-water cluster"],"prefix":"10.1007","volume":"32","author":[{"given":"Mariana G.","family":"Bezerra","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Elizete","family":"Ventura","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5878-1984","authenticated-orcid":false,"given":"Silmar A.","family":"do Monte","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,9,2]]},"reference":[{"key":"6912_CR1","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aav8179","volume":"5","author":"D Mani","year":"2026","unstructured":"Mani D, de Tudela RP, Schwan R et al (2026) Acid solvation versus dissociation at \u201cstardust conditions\u201d: reaction sequence matters. 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