Archive for September 3rd, 2019

Cyclo[6] and [10]carbon. The Kekulé vibrations compared.

Tuesday, September 3rd, 2019

In the previous post, I looked at the so-called Kekulé vibration of cyclo[18]carbon using various quantum methods and basis sets.  Because some of these procedures can take a very long time,  I could not compare them using the same high-quality consistent atom basis set for the carbon (Def2-TZVPP). Here I try to start to do this using the smaller six and ten carbon rings to see what trends might emerge. FAIR data are at DOI: 10.14469/hpc/6069