This dataset contains generated reaction conformations and raw output for TS structure calculations for the Birkholz and Schlegel set, Intra-Diels Alder reaction, and the high-molecularity elementary
We describe the reaction of formamide with 2‘-deoxyadenosine and 2‘-deoxyguanosine to give imidazole ring opening by nucleophilic addition on the electrophilic C(8)-position of the purine ring. This i
This is a dataset generated by Yet Another Reaction Program (YARP), including pyGSM reaction pathways, Gaussian transitions states optimization file, IRC calculation results, etc. Four systems ar
