Revisiting the solvation enthalpies and free energies of the proton and electron in various solvents
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- 作者：Z. Markovića ; zmarkovic@np.ac.rs" class="auth_mail" title="E-mail the corresponding author ; J. To&scaron ; ovićb ; D. Milenkovićc ; S. Markovićb
- 关键词：Solvated proton and electron ; Solvation enthalpy and Gibbs energy ; Ab initio and DFT methods ; SMD solvation method
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：1 February 2016
- 年：2016
- 卷：1077
- 期：Complete
- 页码：11-17
- 全文大小：315 K
文摘
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Enthalpies and free energies of the solvated proton and electron.
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Twenty commonly used solvents of different polarities.
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Consistent solvation enthalpy and free energy values for the proton.
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Bad performance of MP2, B2PLYP and B2PLYP-D3 in reproducing the electron energies.
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B3LYP, B3LYP-D2, and B3LYP-D3 energies of the electron agree with literature data.