遇见数据集

Supporting information data

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Zenodo2025-01-05 更新2026-05-26 收录
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There theoretical quantum chemical output data on molecular optimization, NBO analysis, EOM-CCSD, Hirshfeld population analysis, Hirshfeld charges, and CM5 charges of mandelic acid and its Ag(I)-complex using crystallographic atomic coordinates and its dissociation products (*.out).Experimental electronic absorption spectra of racemic mixture of mandelic acid (*.csv).Experimental solid-state Fourier transform infrared spectra of AgI-complex of D,L-mandelic acid (*.spc).Experimental ESI-MS spectrum of Ag(I)-complex of D,L-mandelic acid (*.raw). Experimental electronic absorption spectrum of crystals of 4-Phenyl-pyridine (bis)mandelate (bis)mandelic acid (BI183.csv).Experimental solid-state Fourier transform infrared spectrum of 4-Phenyl-pyridine (bis)mandelate (bis)mandelic acid (BI183.spc).Experimental crystallographic datacollection file of 4-Phenyl-pyridine (bis)mandelate (bis)mandelic acid (BI183.p4p) (CCDC 822753).

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2025-01-05
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