Equilibrium geometries of 6-AIH+ (cc-pVDZ)
收藏Figshare2022-01-29 更新2026-04-08 收录
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https://figshare.com/articles/dataset/Equilibrium_geometries_of_6-AIH_/14876211/2
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资源简介：
This dataset contains four XYZ files corresponding to the equilibrium geometries of 6-AIH+ molecule calculated in the ground-state S0, and also in the three next excited state surfaces, S1, S2 and S3. The molecular geometries were optimized using the MP2/cc-pVDZ method for the ground-state surface and with RI-ADC(2)/cc-pVDZ method in the case of excited-state surfaces.
提供机构：
Mukherjee, Saikat; Barbatti, Mario; Pinheiro, Max
创建时间：
2022-01-29
