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

Figure 6.

Figure 6

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 DZVP2 basis set for different functionals in order of increasing (short-range) HF exchange. From left to right, the hybrid functionals (open symbols) are B3LYP*, B97, B3LYP, PBE1PBE, M06, and B(38HF)P86; the RS functionals (solid symbols) are BNL, CAM-B3LYP, and LRC-ωPBEh; and the highly optimized RS functionals (gray symbols) are ωB97, ωB97X, and M11. 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.