Comparison of levels of electronic structure theory in direct dynamics simulations of C2H5F --> HF + C2H4 product energy partitioning.

Direct dynamics simulations at the MP2/6-311++G** level of theory were performed to study C(2)H(5)F --> HF + C(2)H(4) product energy partitioning. The simulation results are compared with experiment and a previous MP2/6-31G* simulation. The current simulation with the larger basis set releases more energy to HF vibration and less to HF + C(2)H(4) relative translation as compared to the previous simulation with the 6-31G* basis set.