A Tang, Q Huan, S Tang, D Wei, J Guo, Y Zhao - RSC advances, 2021 - pubs.rsc.org
In this paper, we construct a SixFy (x≤ 6, y≤ 12) series optimised at the B3LYP/6-31G (d, p)
level. At the same level, we perform frontline molecular orbital (FMO), Mayer bond order …