DFT calculations and analysis for "Highly Stable Mn(V)-Nitrido and Nitrogen-Atom Transfer Reactivity within a De Novo Protein"

This archive contains ORCA 6.1 calculations for the Mn(V)≡N and Mn(IV)–NH porphyrin systems (±N-methylimidazole; singlet, doublet, quartet spin states as appropriate) at five levels of theory: BP86, TPSSh, B3LYP, PBE0 (gas-phase), and PBE0 with CPCM (ε = 4). Data analysis tables including functional dependencies and associated figures are contained in the outputs folder.