An article Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields WOS:000535226900034 published article about HARMONIC VIBRATIONAL FREQUENCIES; SCALE FACTORS; ORGANIC LIQUIDS; SPECTROSCOPY; DENSITY; ENERGY; IR; FUNCTIONALS; COEFFICIENT; MOLECULES in [Henschel, Henning; Andersson, Alfred T.; Jespers, Willem; Ghahremanpour, Mohammad Mehdi; van der Spoel, David] Uppsala Univ, Uppsala Ctr Computat Chem, Dept Cell & Mol Biol, Sci Life Lab, SE-75124 Uppsala, Sweden; [Ghahremanpour, Mohammad Mehdi] Yale Univ, Dept Chem, 225 Prospect St, New Haven, CT 06520 USA in 2020, Cited 53. Quality Control of Diphenyl oxide. The Name is Diphenyl oxide. Through research, I have a further understanding and discovery of 101-84-8
Infrared spectroscopy can provide significant insight into the structures and dynamics of molecules of all sizes. The information that is contained in the spectrum is, however, often not easily extracted without the aid of theoretical calculations or simulations. We present here the calculation of the infrared spectra of a database of 703 gas phase compounds with four different force fields (CGenFF, GAFF-BCC, GAFF-ESP, and OPLS) using normal-mode analysis. Modern force fields increasingly use virtual sites to describe, e.g., lone-pair electrons or the o -holes on halogen atoms. This requires some adaptation of code to perform normal-mode analysis of such compounds, the implementation of which into the GROMACS software is briefly described as well. For the quantitative comparison of the obtained spectra with experimental reference data, we discuss the application of two different statistical correlation coefficients, Pearson and Spearman. The advantages and drawbacks of the different methods of comparison are discussed, and we find that both methods of comparison give the same overall picture, showing that present force field methods cannot match the performance of quantum chemical methods for the calculation of infrared spectra.
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