IndraLab

"The success of CAM-B3LYP (and other range-separated functionals) is due to the fact that it includes a long-range correction of the exchange potential, which incorporates an increasing fraction of Hartree–Fock (HF) exchange as the interelectronic separation increases."

"CAM-B3LYP strongly disfavors Baird aromaticity, yet based on this feature, one may also single out which macrocycles with high certainty are Baird-aromatic in reality."

"Range-separated hybrid functionals show significantly poorer performance compared to the meta -GGA hybrids, except for CAM-B3LYP-D3 (RMSD = 1.8 kcal mol –1 ), as pointed out in previous benchmark studies on expanded porphyrins. xref , xref We recently proved that M06-2X and CAM-B3LYP exhibit very similar degrees of π-electron delocalization in expanded porphyrins. xref Disappointingly, the promising range-separated hybrid ωB97M-V with nonlocal correlation, xref designed using a combinatorial approach and containing only 12 parameters, clearly underperforms the older ωB97XD for topology interconversions in expanded porphyrins."

"Among the plethora of functionals, the most often used to simulate the spectra of porphyrins are: B3LYP, CAM-B3LYP, and PBE0 [ xref , xref , xref , xref , xref , xref ]."

"Based on numerous reports, it is usually advised to use CAM-B3LYP to predict adsorption spectra [ xref ]; see xref ."

"In the singlet excited states Kim, Nakano, Yamago, and co-workers recently revealed rapid interconversion between self-trapped exciton and delocalized states, xref yet it has earlier been found through time-dependent CAM-B3LYP calculations that the S 1 state of [ n ]CPP ’s is more delocalized than the T 1 state. xref Similar observations in the T 1 state of various [ n ]CPP ’s could give experimental support as to which functional gives the right description: UB3LYP or UCAM-B3LYP?"

"xref shows that B3LYP, BHandHLYP, LC–wPBE, CAM–B3LYP, wB97XD, and HF calculations give positive values for the complexation energy of the H 2 @C 50 complex, suggesting that this complex is thermodynamically unstable, regardless of the basis set used, 6-31G(d,p) or 6-311G(d,p)."

"In contrast, the CAM-B3LYP method exhibited slight overestimates on the excitation energies of T-705/BC23, T-705/B 12 N 12, and T-705/CB 11 N 12 complexes and underestimates at T-705/C 24 as compared to the UB3LYP method in gas and aqueous phases, xref , xref ."

"They demonstrated that the overestimation by 0.5 eV (in respect to the experimental data) of the transition energy for the relevant TPA state in [5,15-bis(3,5-bitert-butylphenyl)-10,20-bis(trihexylsilylethynyl)porphyrinato]zinc by B3LYP led to a 5-fold overprediction of the TPA cross-section for this molecule, whereas for 5,5′-(ethyne)bis[[10,20-bis(3,5-bitert- butylphenyl)-porphyrinato]zinc], underestimation of the transition energy by 0.5 eV with CAM-B3LYP and by 0.8 eV with B3LYP lead to underestimations of the TPA cross-section by factors of 2 and 4, respectively [ xref ]."

"Just as in the case of B3LYP, the original CAM-B3LYP functional closely reproduces the coupled cluster reference values."

"The rate-determining step can be either the bond rotation or the proton transfer, depending on the rotating bond and the meso -substituents. xref , xref For this particular switch, several density functionals were benchmarked against CCSD(T)/6-31G data, concluding that both CAM-B3LYP and M05-2X provide the most reliable results. xref Besides the Hückel–Möbius interconversion, we also considered the switching from 28M to 28F with the associated transition state ( 28TS 3 ), as shown in."

"CAM-B3LYP cross-section values were much smaller than those determined with B3LYP."

"The CAM-B3LYP function was used in collaboration with the 6-311+G(d,p) basis set and the time-dependent density functional theory to do the theoretical UV–Vis assessment (TD-DFT)."

"It was shown that all excitation wavelengths were lowered when CAM-B3LYP was used (in contrast to B3LYP results)."

"xref a–c show the molecular structure of CQD with 9, 10, 12 rings, respectively that was obtained with the CAM-B3LYP method; and xref d shows the molecule structure of CQD with 10 rings (B3LYP) that found from B3LYP method."

"Contrary to CAM-B3LYP, the long-range exact exchange in PBE0r is screened away, in the spirit of the Random-Phase approximation."

"The time-dependent density functional theory (TD-DFT) calculations were investigated with the CAM-B3LYP functional [ xref ] since it gives rise to more reliable results compared to pure B3LYP on the nature of electronic transitions spectra to get further insights into the electronic absorption of T-705–nanocage complexes in the gas and aqueous phases."