Hydrostatic Pressure-Induced Spectral Variation of Reichardt’s Dye: A Polarity/Pressure Dual Indicator
收藏Figshare2019-12-12 更新2026-04-29 收录
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https://figshare.com/articles/dataset/Hydrostatic_Pressure-Induced_Spectral_Variation_of_Reichardt_s_Dye_A_Polarity_Pressure_Dual_Indicator/11336633
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These data contains:1) Ground state optimisation: GS-optimisation.out2) Single point calculation at the ground state geometry: Absorption-SP.out3) ab initio molecular dynamics input:AIMD.inp4) ab initio molecular dynamics output:AIMD.out5) ab initio molecular dynamics trajectoryAIMD.xyz6) Single points for the optimal tuning scheme:???-?.out7) Single points for each of the 30 snapshots:1 to 30.out
创建时间：
2019-12-12
