B3LYP/6-31+G* gas-phase absolute free-energies and solvation (excess) hydration free energies.
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https://figshare.com/articles/dataset/_B3LYP_6_31_G_gas_phase_absolute_free_energies_and_solvation_excess_hydration_free_energies_/216838
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资源简介：
For the gas-phase standard state, the solute at 1.0 M density and at 300 K was used. Standard statistical thermodynamics relations were utilized for evaluating Gibbs Free energies.
创建时间：
2012-11-08
