The Sc+–OH and Sc+–OCH3 bond energies in ScOH+, ScOCH3+, Sc(OH)2+, ScOHOCH3+, and Sc(OCH3)2+

The geometries of ScOCH3+, ScOHOCH3+ and Sc(OCH3)2+ have been optimized and the zero-point energies computed using the B3LYP approach. The Sc+–OH and Sc+–OCH3 bond energies have been computed at the B3LYP and CCSD(T) levels of theory. These results are compared to the previous results for ScOH+ and Sc(OH)2+. The Sc+–OCH3 bond is found to be about 6 kcal/mol weaker than the Sc+–OH bond. The results are compared with experiment and previous theoretical results at the MP2 level.