The Effect of Vibrational Frequency on the Mojave Dune ...

The SO 2-CO geometry and vibrational frequencies were calculated at the CCSD(T*)-F12a level of theory (explicitly correlated coupled cluster with scaled triples) [21] as implemented in the MOLPRO 2012.1 quantum chemistry software [22,23].These F12 calculations are expected to be closer to the complete basis set limit [21] than the conventional CCSD(T) calculations previously reported by ... ................
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