https://orcid.org/0000-0001-6389-1419
References
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- It should be noted that the effects presented here have been observed in the course of this study with a number of basis sets, including the popular Dunning basis sets. The choice of ANO1 over any of the others is somewhat arbitrary, at least in regards to demonstrating the discussed ‘symmetry breaking’.
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- The mode descriptions described here correspond to those obtained from the CCSD(T) calculation with the dloc reference. There is clearly some degree of Duschinsky mixing between the modes associated with the various solutions but all of them consistently have ω1 and ω6 as described (OH stretch and carbonyl OCO bend), with ω2,ω3,ω4 and ω5 all having considerable contribution from one or both of the carbonyl CO stretching coordinates.
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