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 60349, United States
4. Courant Institute of Mathematical Science, New York University, New York City, New York 10003, United States
5. Center for Computational Chemistry at NYU Shanghai, New York University−East China Normal University, 3663 Zhongshan Road North, Shanghai 200062, China