1. State Key Laboratory of Precision SpectroscopyEast China Normal University Shanghai 200062 China
2. Institute of Computational ScienceUniversità della Svizzera italiana (USI) CH‐6900, Lugano Ticino Switzerland
3. Institute of Organic ChemistryUniversity of Leipzig Leipzig 04103 Germany
4. Laboratory of Oil AnalysisBeijing Hangfengkewei Equipment Technology Co., Ltd. Beijing 100141 China
5. NYU‐ECNU Center for Computational Chemistry at NYU Shanghai Shanghai 200062 China
6. Department of ChemistryNew York University New York New York, 10003
7. Computational Biomedicine (IAS‐5/INM‐9), Forschungszentrum Juelich Jülich 52425 Germany