optimized geometries under force of the 2 methyl furan N methyl maleimide DA adducts Proximal enod and proximal exo CoGEF DFT/Uwb97Xd/6-31G(d,p) and CAS(4,4)/6-31G(d,p) EFEI DFT/Uwb97Xd/6-31G(d,p)
Gaussian process regression has recently been explored as an alternative to standard surrogate models in molecular equilibrium geometry optimization. In particular, the gradient-enhanced Kriging appro
