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. 2012 Aug 21;1(4):184–194. doi: 10.1002/open.201200020

Figure 3.

Figure 3

EN) of TPP calculated for standard LC-PBE0 (▵) and the optimally tuned LC-PBE0 (○) functional. ΔN is the difference between the electron number of the calculated system and N of neutral TPP. The curvature measures for the ΔN<0 (electron deficient) and ΔN>0 (electron rich) regimes in the form of the (ΔN)2 coefficients of quadratic fits of E(N) are LC-PBE0 (−0.69, −0.51), LC-PBE0-γ* (−0.04, 0.06).