Proline - wB97XD/6-31G(d) - No Solvent - Anti TS

Calculated as part of PhD thesis titled 'Mechanistic Insights into Organocatalysis', Imperial College London, 2013.本数据集的相关计算内容，系2013年伦敦帝国理工学院（Imperial College London）题为《有机催化（Organocatalysis）的机制洞察》（Mechanistic Insights into Organocatalysis）的博士学位论文的组成部分。