1. School
of Chemistry, University of St Andrews, St Andrews, Fife KY16 9ST, United Kingdom
2. Université de Montpellier, 2 Place
Eugène Bataillon - CC 1502, 34095 Montpellier Cedex 5, France
3. ALISTORE-ERI, 80039, Amiens Cedex, France
4. Center
for Computationally Assisted Science and Technology, North Dakota State University, Fargo, North Dakota 58108, United States