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Supplemental Information Clarifying NH2 + O(3P) Reaction Dynamics: A Full-Dimensional MRCI, Machine-Learned PES Unravels High-Temperature Kinetics

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Figshare2026-04-01 更新2026-04-28 收录
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The Supplemental Information contains complementary multireference diagnostics (T1, D1, and D2) and optimized Cartesian coordinates for all identified stationary points (reactants, products, transition states, and intermediates) on the NH2O((_ ^2)A') PES. A detailed comparison of thermal rate coefficients and product branching ratios for the NH2 + O reaction under three different zero-point energy treatments (SZPE, RZPE, and NZPE) is also included.

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2026-04-01
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