We implemented the intrinsic reaction coordinate(IRC)method into DFT framework and applied the combined DFT and IRC method to study the catalytic mechanism of complex 14.
采用过渡态进行内禀坐标（IRC）反应路径的解析方法，得到配合物14在电化学外加质子环境下催化还原质子的可能机理。
We implemented the intrinsic reaction coordinate(IRC)method into DFT framework and applied the combined DFT and IRC method to study the catalytic mechanism of complex 14.
采用过渡态进行内禀坐标（IRC）反应路径的解析方法，得到配合物14在电化学外加质子环境下催化还原质子的可能机理。
应用推荐