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Potential energy surface along the cyclopropenyl‐anthracene center‐of‐mass distance R CMA for the mGGA r2SCAN‐D4, its hybrid variant with 25 % Fock exchange r2SCAN0‐D4, [164] and the W1‐F12 reference. W1‐F12 denotes a highly accurate wavefunction theory‐based reference level. All DFT data calculated with the def2‐QZVPP basis set. R e=equilibrium distance. Colored arrows indicate the charge transfer from anthracene to the cyclopropenyl cation for the respective theoretical level.
