Hydrogen Abstraction Reaction Data

A collection of aydrogen abstraction reactions, stored in SDF format. Each SDF contains the transition state molecule, the reactants and product molecules. Additional information about each molecule is provided as properties in the SDF. Always-required properties (present for every record) reaction (string)Unique reaction identifier used to link all records belonging to the same reaction. type (string)Record role within the reaction. One of:r1, r1h (donor heavy atom / donor + abstracted H),r2, r2h (acceptor heavy atom / acceptor + abstracted H),ts (transition state). rmg_smiles (string)Canonical RMG SMILES representation (unmapped). rmg_adjacency_list (string)RMG adjacency list describing the molecular graph. ordered_mapped_smiles (string)Atom-mapped SMILES with a stable atom ordering. Atom map numbers define the canonical mapping used for role assignment. role_mapnums (JSON)Mapping from role keys (e.g., r1h_a, r1h_h, r2h_a, r2h_h) to atom map numbers (from ordered_mapped_smiles). role_mapidx (JSON)Mapping from the same role keys to RDKit atom indices (0-based). mol_properties (JSON)Per-atom metadata keyed by RDKit atom index (0-based, stored as strings).Each entry contains: label: one of donor, acceptor, d_hydrogen, a_hydrogen, or TS path tags *0 … *4 atom_type: RMG atom type (e.g., Cs, Cd, O2s, H0) multiplicity (int)Spin multiplicity. spin_multiplicity (float)Numeric form of spin multiplicity (redundant, used by some downstream tools). level_of_theory (string)Combined method/basis label (e.g., wb97xd/def2tzvp). lot_method (string)Electronic structure method only (e.g., wb97xd). lot_basis (string)Basis set only (e.g., def2tzvp). optical_isomers (float)Number of optical isomers. Arkane-derived thermochemistry (present when available) These properties are included when Arkane parsing succeeds; otherwise they may be absent or set to null. frequencies_cm1_list (list of float)Vibrational frequencies in cm⁻¹. ts_imag_freq_cm1 (float or null)Imaginary frequency for transition states; null for non-TS records. E0_value, E0_units (float, string)Zero-point corrected energy. H298_value, H298_units (float, string)Standard enthalpy at 298 K. S298_value, S298_units (float, string)Standard entropy at 298 K. Cp_T_value_list, Cp_T_units (list, string)Heat capacities at tabulated temperatures. T_list, T_units (list, string)Temperature grid corresponding to tabulated properties. polynomials (JSON)NASA polynomial coefficients and validity ranges. ZPE_kJmol (float)Zero-point energy in kJ/mol. E_elec_kJmol (float)Electronic energy. Convenience fields (float)Rounded or unit-converted summaries such as E0_kJmol, H298_kJmol.