Table 3.

Core and valence‐shell spin contributions to the isotropic hfcs (in MHz) for [Cu(NH₃)₄]²⁺ obtained with the PBE0 functional using different basis sets.

Basis Set	1  s	2  s	3  s	Core	Valence	Aiso	$⟨{\mathbf{S}}^2⟩$	APD($⟨{\mathbf{S}}^2⟩$ )
aug‐cc‐pVTZ‐Junc	−17.5	−622.7	437.4	−202.9	−18.3	−221.1	0.7527	0.36
aug‐cc‐pVTZ‐J	−17.9	−622.9	438.7	−202.2	−16.9	−219.1	0.7527	0.36
CP(PPP)	−17.9	−610.1	430.1	−198.0	−25.1	−223.1	0.7526	0.34
aug‐cc‐pVTZ	−19.6	−347.9	506.8	139.3	−5.3	134.0	0.7527	0.36
aug‐cc‐pwCVTZ	−17.5	−433.6	489.9	38.7	−21.9	16.8	0.7527	0.36
cc‐pwCVTZ	−17.4	−433.6	491.5	40.5	−22.1	18.4	0.7527	0.36
def2‐TZVP	−19.3	−361.6	537.8	156.8	−9.3	147.5	0.7527	0.36
def2‐TZVP‐uncS	−24.7	−589.1	423.6	−190.2	−11.8	−202.0	0.7527	0.36
aug‐cc‐pVTZ‐Jmod	−17.9	−620.7	436.3	−202.3	‐15.9	−218.2	0.7527	0.36
					Exp.	241.4	0.7500