1. Center for Molecular Modeling (CMM), Ghent University, Technologiepark 903, 9052 Ghent, Belgium (Member of the QCMM Ghent−Brussels Alliance Group)
2. Laboratoire de Spectrochimie Infrarouge et Raman (LASIR), CNRS, Université Lille 1 − Sciences et Technologie, 59655 Villeneuve d′Ascq, France