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Gaussian Calculation
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创建时间：
2016-07-08
相关数据集
Theoretical Study of the Switching between Hückel and Möbius Topologies for Expanded Porphyrins
The expanded porphyrins have become a useful tool to synthesize new Hückel-to-Möbius topological switches. Only applying small changes in the external conditions (temperature, solvent, redox potenti
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Gaussian Job Archive for C15H20
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
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2k_TDDFT_E_f_compound_2.zip
2001 geometries of (10-phenylacridin-9(10H)-ylidene)malononitrile in xyz format and reference TDDFT (ωB97XD/def2-SVP) values for 30 excitation energies and oscillator strengths at each geometry. Geome
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Crystallographic and Computational Study on Cationic Triply Hydrogen-Bonded Nucleobases without Direct Anionic Stabilization
[(1MeCH)(1MeC)](I3)·2H2O (1MeC = 1-methylcytosine) (1) displays a single hemicytosinium i-motif, which is surrounded by four water molecules and interestingly does not exhibit direct interactions w
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