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

Figure 7.

Figure 7

Calculated VDE from the difference in energy between the reduced form and a Franck–Condon transition (black) and from the −εHOMO (blue) 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 hybrid functionals in order of increasing (short-range) HF exchange. From left to right, the functionals (open symbols) are B3LYP*, B97, B3LYP, PBE1PBE, M06, and B(38HF)P86. The symbols are connected by dotted lines to guide the eye, and the results for the Fe complexes are shifted upward by 3 eV to avoid overlaps. The experimental PES values (gray line with error indicated approximately by width of line) are also shown.