{
  "abstract": "Companion paper I (Khanal and Arunan, in this issue; arXiv:2610.16629 [physics.chem-ph]) reported reference BEs and F-bond distances for two new databases SEFB-15 (DF$\\cdots$CH$_3$) and CSFB-14 (DF$\\cdots$NH$_3$). Here, we assess performance of popular ab initio methods (MP2, MP3, MP4(DQ), MP4(SDQ), CCSD, and QCISD) with valence- and full-electron correlation treatments, and sixteen Minnesota DFAs, including M06-2X already assessed in companion paper I. CCSD/AVDZ reproduces reference F-bond distances closely, although BEs predicted by it deviate more. Among the 16 Minnesota DFAs, M08-HX reliably reproduces both reference values for DF$\\cdots$CH$_3$ and DF$\\cdots$NH$_3$, comparable to M05-2X and M06-2X for DF$\\cdots$NH$_3$. Selected meta-GGAs (M06-L, M11-L, and MN15-L) exhibit spurious fractional charge transfer in cationic complexes even at infinite separation, whereas hybrid Minnesota DFAs do not, except M05 and M06 for NH$_3$F$^+\\cdots$CH$_3$ and NH$_2$F$_2^+\\cdots$CH$_3$. Although M08-HX shows slightly larger monomer delocalization error than M05-2X and M06-2X, it is more reliable for predicting BEs of SEFB complexes, indicating that monomer delocalization error alone does not govern DFA performance. Bader's intermolecular delocalization indices (DIs) further support M08-HX as more reliable than M05-2X and M06-2X for SEFB, while the larger DIs from M05-2X and M06-2X explain the degraded performance of their dispersion-corrected variants for DF$\\cdots$CH$_3$, with only a minor impact for DF$\\cdots$NH$_3$, highlighting the system-dependent nature of functional delocalization error. Present work reveals that M08-HX is more reliable than M05-2X and M06-2X for open-shell DF$\\cdots$CH$_3$ complexes, while all three functionals show comparable reliability for closed-shell DF$\\cdots$NH$_3$ complexes.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.23472",
  "author_total": 2,
  "authors": [
    {
      "name": "Govinda Prasad Khanal"
    },
    {
      "name": "Elangannan Arunan"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/ezx1e12ct5wh6.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.23472",
  "fulltext_url": null,
  "id": "ezx1e12ct5wh6",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.23472",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7222928982",
  "pdf_url": "https://arxiv.org/pdf/2610.23472",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-16",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/ezx1e12ct5wh6.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:30:32Z",
      "native_id": "2610.23472",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.23472"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "Single-electron fluorine bonding. II. Benchmarking Minnesota density functional approximations and popular ab initio methods for binding energies (BEs) and F-bond distances",
  "title_text": "Single-electron fluorine bonding. II. Benchmarking Minnesota density functional approximations and popular ab initio methods for binding energies (BEs) and F-bond distances",
  "type": "preprint",
  "updated_at": "2026-10-30T12:33:28Z",
  "url": "https://research.draconitic.com/paper/ezx1e12ct5wh6",
  "venue": "arXiv",
  "versions": []
}