量子
分子物理学
计算化学
量子化学
密度泛函理论
从头算
物理
基准集
化学物理
量子力学
作者
Stefan Grimme,Fabian Bohle,Andreas Hansen,Philipp Pracht,Sebastian Spicher,Marcel Stahn
标识
DOI:10.1021/acs.jpca.1c00971
摘要
The application of quantum chemical, automatic multilevel modeling workflows for the determination of thermodynamic (e.g., conformation equilibria, partition coefficients, pKa values) and spectroscopic properties of relatively large, nonrigid molecules in solution is described. Key points are the computation of rather complete structure (conformer) ensembles with extremely fast but still reasonable GFN2-xTB or GFN-FF semiempirical methods in the CREST searching approach and subsequent refinement at a recently developed, accurate r2SCAN-3c DFT composite level. Solvation effects are included in all steps by accurate continuum solvation models (ALPB, (D)COSMO-RS). Consistent inclusion of thermostatistical contributions in the framework of the modified rigid-rotor-harmonic-oscillator approximation (mRRHO) based on xTB/FF computed PES is also recommended.
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