
IndraLab
Statements
sparser
"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."
sparser
"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?"
sparser
"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 ]."
| PMC
sparser
"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."
sparser
"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."