Dataset for Hydrogen Atom Abstraction from Methane by Hydroxyl Radical
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Data for the reaction OH + CH4 −−→ CH3 + H2O. Contains 167196 geometries and corresponding {omega}B97X/6-31G(D) energies, 12416 geometries and corresponding CCSD(T)/aug-cc-pvtz energies.
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Zenodo创建时间：
2024-04-05
