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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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DataCite Commons2026-04-01 更新2026-04-25 收录
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https://aip.figshare.com/articles/dataset/Supplemental_Information_Clarifying_NH2_O_3P_Reaction_Dynamics_A_Full-Dimensional_MRCI_Machine-Learned_PES_Unravels_High-Temperature_Kinetics/31709944
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资源简介:
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.
提供机构:
AIP Publishing
创建时间:
2026-03-13
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