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Add ORCA wB97X CHNO Hessian dataset

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orca_wb97x_631gd_chno_30_100/README.md ADDED
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+ # ORCA wB97X/6-31G(d) CHNO Hessians
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+
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+ This folder contains 710 neutral CHNO geometries with ORCA analytical Hessians.
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+
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+ - Method: wB97X
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+ - Basis: 6-31G(d)
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+ - Atom counts: 30-100
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+ - Samples per atom count: 10
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+ - Geometry files: `xyz/*.xyz`
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+ - Targets: `h5/*.h5`
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+
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+ Each HDF5 file contains `energy_hartree`, `forces_hartree_per_bohr`, and `hessian_hartree_per_bohr2`, plus atom metadata and coordinates. See `metadata.csv` for the mapping between source names, XYZ files, and HDF5 files.
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