Fluorine peroxide (FOOF): A continuing problem for normally reliable theoretical methods

Abstract

Abstract The greatest single success of modern computational quantum chemistry has been its ability to correctly predict the geometrical structures of molecules. The FOOF molecule stands in contrast to the overwhelming mass of comparisons between theory and experiment. This research shows that configuration interaction (CI) methods including all single and double excitations (SD) fail to predict the correct FOOF structure, even when high‐quality basis sets are employed.