From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes
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Data associated with the work: "From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes." This includes converged CASSCF wave functions (CI vectors and orbitals), multireference and KS-DFT absolute energies, multireference diagnostics, electronic structure descriptors, and scripts implementing the workflow described in the manuscript.
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Zenodo创建时间：
2026-03-15
