{
  "annotation_id": "e1793a1a-afce-4649-bead-141c48d2cc62",
  "date_created": "2026-03-02T18:01:11.231000Z",
  "date_modified": "2026-03-02T18:01:11.231000Z",
  "file_hash": "2767dbcf01127669c35ea2b8eddcfd86d165262beb68db89c592aa477ba11425",
  "private": false,
  "record": {
    "abstract": "The notoriously small $X ^3\\Pi-a ^1\\Sigma^+$ excitation energy of the BN\ndiatomic has been calculated using high-order coupled cluster methods.\nConvergence has been established in both the 1-particle basis set and the\ncoupled cluster expansion. Explicit inclusion of connected quadruple\nexcitations $\\hat{T}_4$ is required for even semiquantitative agreement with\nthe limit value, while connected quintuple excitations $\\hat{T}_5$ still have\nan effect of about 60 cm$^{-1}$. Still higher excitations only account for\nabout 10 cm$^{-1}$. Inclusion of inner-shell correlation further reduces $T_e$\nby about 60 cm$^{-1}$ at the CCSDT, and 85 cm$^{-1}$ at the CCSDTQ level. Our\nbest estimate, $T_e$=183$\\pm$40 cm$^{-1}$, is in excellent agreement with\nearlier calculations and experiment, albeit with a smaller (and conservative)\nuncertainty. The dissociation energy of BN($X ^3\\Pi$) is $D_e$=105.74$\\pm$0.16\nkcal/mol and $D_0$=103.57$\\pm$0.16 kcal/mol.",
    "arxiv_id": "physics/0608154",
    "authors": [
      "Amir Karton",
      "Jan M. L. Martin"
    ],
    "categories": [
      "physics.chem-ph",
      "physics.comp-ph"
    ],
    "doi": "10.1063/1.2352752",
    "journal_ref": "J. Chem. Phys. 125, 144313 (2006)",
    "title": "The lowest singlet-triplet excitation energy of BN: a converged coupled   cluster perspective",
    "url": "https://arxiv.org/abs/physics/0608154"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "52df1a32-d656-4405-a340-335be1592ddf",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}