Comparison of HARs of OsH₆(PC₁₂H₁₉)₂ using different DFT functionals and different resolution cut-offs. The functionals are extended with the DKH2 relativistic method and the basis set x2c-TZVPP.

	B3LYP full	B3LYP 0.7 Å	M06-2X full	M06-2X 0.7 Å	PBE full	PBE 0.7 Å
R1/%	1.94	1.20	1.93	1.19	1.92	1.19
Δρ/eÅ−3	1.210/−0.708	0.592/−0.317	1.210/−0.681	0.581/−0.318	1.167/−0.686	0.583/−0.317
t of QM step/s	639		1335		579