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.本存档包含针对锰(V)≡氮与锰(IV)-亚氨基卟啉体系（含N-甲基咪唑，且根据体系适配单重态、二重态、四重态自旋态）的ORCA 6.1量化计算数据，计算共采用五种理论方法：BP86、TPSSh、B3LYP、气相PBE0，以及采用导体样极化连续介质模型（CPCM，ε=4）的PBE0方法。涵盖泛函依赖关系及相关配图的数据分析表格均存放于输出文件夹中。