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. 2021 Jul 15;125(29):6362–6373. doi: 10.1021/acs.jpca.1c02595

Table 1. Bond Length (Å) of Isolated SF6 Molecule for Selected Exchange and Correlation Functionals, Using the 6-311Gd) Basis Seta.

functional S–F (Å)
exp38 1.561
SVWN39−42 1.591
BLYP43,44 1.638
B3LYP44,45 1.603
CAM-B3LYP46 1.589
O3LYP47 1.600
PBE48,49 1.622
PBE050 1.588
WB97XD51 1.588
a

The computed SF6 bond length is compared with experimental data in the gas phase.38