1. Department of Chemistry and Molecular Design Institute, New York University, New York City, New York 10003, United States
2. Department of Chemistry, New York University, New York City, New York 10003, United States
3. X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439, United States
4. Courant Institute of Mathematical Science, New York University, New York City, New York 10003, United States
5. New York University-East China Normal University Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai 200062, China