Local minimization results of 107 small organic hydrates

Le résumé fourni par la source

We present a systematic evaluation of a state-of-the-art crystal structure prediction (CSP) force field method for organic hydrates. A total number of 107 hydrates are minimized locally with six models with different functionals, basis sets and/or the use of a continuum polarizability correction). The geometric differences between experimental structures and the corresponding minimization outputs are compared in terms of atomic positions as measured by the root-mean-squared deviation. The CPU time required is also investigated. Five of the six models are found to give a good degree of accuracy in more than 95% of cases, but with varying computational costs.

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