https://www.selleckchem.com/products/r428.html
A full-dimensional global potential energy surface for the KRb + KRb → K2 + Rb2 reaction is developed from 20 759 ab initio points calculated using a coupled cluster singles, doubles, and perturbative triples (CCSD(T)) method with effective core potentials, extrapolated to the complete basis set limit. The ab initio points are represented with high fidelity (root-mean-square error of 1.86 cm-1) using the permutation-invariant polynomial-neural network method, which enforces the permutation invariance of the potential with respect to exchan
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