Gabrielly da S. Hage

The Weak Visible n → π* Transition of CF3NO: Vertical Accuracy versus Spectral Agreement

Abstract Trifluoronitrosomethane (CF3NO), one of the few relatively stable blue gases, owes its color to a weak, structured n → π* absorption near 690 nm. Its small size suggests a straightforward benchmark, yet vertical excited-state methods place this transition very differentl...