IndraLab

Statements

CALM1 binds B3LYP. 25 / 25
| 25
sparser
"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."
| PMC
sparser
"Other possible choices include the range-separated hybrids, i.e. ωB97X-D and CAM-B3LYP functionals or the dispersion-corrected B3LYP which also performs quite well."
36207351
sparser
"For Fe–Fe/Mo–Fe distances, CAM-B3LYP gives worse deviations for both spin-coupled (and diamagnetic complexes) than its parent B3LYP functional with MD = +0.061 Å (MAD 0.067 Å) and the recent ωB97M-D3BJ functional (found to be highly accurate for main group thermochemistry) xref , xref offers no improvement either, with MD of +0.067 Å (MAD = 0.067 Å)."
35167749
sparser
"Aside from LC being applied to LDA or GGA functionals, xref exemplifies other specific adaptations of the range-separation idea, incorporated in the design of the functional, such as in CAM-B3LYP, M11 [ xref ] and HSEH1PBE [ xref ] cases."
35011275
sparser
"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 ]."
| PMC
sparser
"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)."
32548469
sparser
"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 ."
34025036
sparser
"Looking at just the number of matched peaks, the functionals B3LYP, PBE0, PBE0-D3, CAM-B3LYP, CAM-B3LYP-D3 and ωB97X-D are on par with each other, having identified 138, 140, 139, 139, 137, 139 peaks, respectively, which means it is fair to compare their MAEs."
36207351
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."
32093467
sparser
"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)."
34901660
sparser
"The worst performer in that range is still the M06L functional, however the best turns out to be the dispersion-corrected CAM-B3LYP."
36207351
sparser
"It was shown that all excitation wavelengths were lowered when CAM-B3LYP was used (in contrast to B3LYP results)."
| PMC
sparser
"Contrary to CAM-B3LYP, the long-range exact exchange in PBE0r is screened away, in the spirit of the Random-Phase approximation."
33172067
sparser
"Partial conclusions from the above discussion suggest the Grimme-type alleviation as closer to the physical realism, curing drawbacks appearing in the pure B3LYP and incompletely resolved in CAM-B3LYP."
35011275
sparser
"The range-separated hybrid functionals, i.e., CAM-B3LYP, ωB97M-D3BJ, and ωB97X-D3BJ, appear not to offer clear advantages over the regular hybrid functionals."
35167749
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."
34025036
sparser
"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."
33427474
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."
32093467
sparser
"Based on numerous reports, it is usually advised to use CAM-B3LYP to predict adsorption spectra [ xref ]; see xref ."
| PMC
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?"
33427474
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
"Just as in the case of B3LYP, the original CAM-B3LYP functional closely reproduces the coupled cluster reference values."
33172067
sparser
"CAM-B3LYP cross-section values were much smaller than those determined with B3LYP."
| PMC
sparser
"This observation is also validated by examining R 2 values (0.9931 for TD-B3LYP, 0.9906 for TD-M06-2X, 0.9909 for PBEPBE, 0.9915 for BMK, 0.9936 for wB97XD, 0.9935 for CAM-B3LYP, and 0.9928 for CIS) calculated for correlation of the calculated excited-state frequencies with those of the experiment."
36120020
sparser
"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."
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