{
  "level_of_theory": "DFT wB97X-D3/def2-TZVP (Entos Qcore 0.8.17) + semi-empirical GFN1-xTB; NO forces in this release",
  "units": {
    "pos": "angstrom",
    "energies": "eV on access (raw Hartree stored)"
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  "entity": "parent molecule (mol_id); 15 mol_ids split into sub-entities where their conformers disagree on element ordering",
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    "symbols": [
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      "Ca": 488,
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    "atom_counts_per_conformer_exact": {
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    "vocab": [
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  "energy_gfn1_xtb_raw_hartree": {
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  "reference_vectors_hartree": {
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  "sample_size_for_distributions": 8000
}