The values of energy and O4aO1a distance corresponding to molecular structures obtained in selected cycles of forced geometry optimization and the energy of relaxed structures with the lowest harmonic vibration frequencies.
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https://figshare.com/articles/dataset/_The_values_of_energy_and_O4_a_O1_a_distance_corresponding_to_molecular_structures_obtained_in_selected_cycles_of_forced_geometry_optimization_and_the_energy_of_relaxed_structures_with_the_lowest_harmonic_vibration_frequencies_/1172842
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资源简介：
The values of energy and O4aO1a distance corresponding to molecular structures obtained in selected cycles of forced geometry optimization and the energy of relaxed structures with the lowest harmonic vibration frequencies.
本数据集包含在选定轮次的强制几何优化过程中获得的分子结构所对应的能量与O4aO1a间距，以及具有最低简谐振动频率的弛豫结构的能量。
创建时间：
2016-10-31
