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. 2014 Jan 22;10(3):1283–1291. doi: 10.1021/ct400842p

Figure 4.

Figure 4

Optimized M–L bond lengths for [Cu(NCS)2]1– (triangle), [Cu(SCH3)2]1– (square), FeCl4– (circle), and [Fe(SCH3)4]1– (diamond), using the B3LYP (open symbols) and M06 (solid symbols) functionals as a function of basis set plotted on a scale of the logarithm of the number of basis functions in [Cu(NCS)2]1–. From left to right, the basis sets are DZVP2, Def2-SVP, 6-31G**, 6-31(++)LG**, Def2-SVPD, Def2-TZVPPD, and aug-cc-pVTZ. The symbols are connected by dotted lines to guide the eye, and the results for the Fe complexes are shifted upward by 0.1 Å to avoid overlaps. The experimental M–L bond lengths (gray line with error indicated approximately by width of line) are also shown.