https://www.selleckchem.com/pr....oducts/gsk2256098.ht
The PTE scheme gives at the COSMO-ADC(2) level less accurate solvent shifts than the PTED(LR), PTED(cLR), and post-SCF(LR) schemes. The most accurate prediction of solvatochromism is obtained with the post-SCF(LR) scheme. In most cases, PTED(cLR) performs similar to post-SCF, although its nonlinear perturbative correction causes problems for potential energy surfaces.The NonCovalent Interaction index (NCI) enables identification of attractive and repulsive noncovalent interactions from promolecular densities in a fast manner. However
Мне нравится
Комментарий
Перепост
