我们修改了Span Energy Model以适用于来判断催化反应过程中的TDTS和TDI。主要从两方面来修改，一是势能面上有不能平衡的点，二是势能面上有不可逆的情况，我们编写了MSEM程序可以用来计算，具体应用可以参见section 3.6 in: 

H.-J. Long, L. Zhang, B. Lian, D.-C. Fang*, DFT study on the ruthenium-catalyzed decarbonylative annulation of an alkyne with a

six-membered hydroxychromone via C–H/C–C activation, Org. Chem. Front., 9, 1056(2022). 

www.doi.org/10.1039/d1qo01786a

We have modified the orginal Span Energy Model to determine TDTS and TDI for the complex catalytic reaction processes， in which the steady-state approximation is not valid and/or some of the reaction processes is not reversiable. We have coded MSEM program for the calculating TOF, and for the application, one can consult section 3.6 in: 

H.-J. Long, L. Zhang, B. Lian, D.-C. Fang*, DFT study on the ruthenium-catalyzed decarbonylative annulation of an alkyne with a

six-membered hydroxychromone via C–H/C–C activation, Org. Chem. Front., 9, 1056(2022). 

www.doi.org/10.1039/d1qo01786a