Table 2.

Experimental and DFT ¹H NMR chemical shift δ in ppm of the core-hydrogen in clusters 1 and 2 (PBE xc functional and SDD pseudopotential).

	Exp	PBE/SDD
1	15.1a	3.88
2	5.4b	−0.55
Δ	9.7	4.43

^aReference²¹.

^bReference^{22, 23}.