Pubblicato in Henry Rzepa's Blog
Autore Henry Rzepa
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.