Chemistry - A European Journal
Chemistry - A European Journal
5 years ago

Frontispiece: Improved Infrared Spectra Prediction by DFT from a New Experimental Database

Frontispiece: Improved Infrared Spectra Prediction by DFT from a New Experimental Database
Vincent Steinmetz, Gilles Frison, Madanakrishna Katari, Edith Nicol, Duncan Carmichael, Guillaume van der Rest
Prediction of gas phase infrared spectra can be improved by correcting DFT results by using a linear function instead of a scaling factor, as has been demonstrated through an approach combining organometallic synthesis, mass spectrometry, IRMPD spectroscopy, and quantum chemical calculations. The experimental studies have provided a new data set which is used to benchmark DFT methods. A means of defining confidence limits for any given computed structure is provided, for more details see the Full Paper by G. Frison et al. on page 8414 ff.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/chem.201783564

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