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B3LYP binds CALM1. 125 / 125
| 125
sparser
"Even though BLYP (0%), B3LYP (20%), BHLYP (50%), and CAM-B3LYP (19–65%) have similar functional forms, their performance dramatically depends on the HFX included."
37751471
sparser
"The best result is obtained with B3LYP, followed by CAM-B3LYP, BHLYP, and BLYP."
37751471
sparser
"On the contrary, the LR solvent effect is a blue‐shift of∼ +0.04 eV in both B3LYP and CAM‐B3LYP VEEs."
39797623
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
"From this analysis, we are confident that despite the small differences, all analyzed modes undergo a limited shifts moving towards the CAM‐B3LYP potential, and the mode composition is also very similar."
39797623
sparser
"The electronic transitions of Acebutolol, obtained by either B3LYP or CAM-B3LYP functional (Fig. S6 xref ), move to longer wavelengths after protonation by about 10–15 nm using the same level of computations."
39906637
sparser
"Based on numerous reports, it is usually advised to use CAM-B3LYP to predict adsorption spectra [ xref ]; see xref ."
| PMC
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
"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
"UV–vis absorption spectra (in the gas phase and ethanol) were examined by TD-DFT using B3LYP, CAM-B3LYP, PBE, PBE0, ωb97X-D, M06-2X, and CIS methods with the 6–311+G(d,p) basis sets for 2OHPhAZ ."
35559155
sparser
"It was shown that all excitation wavelengths were lowered when CAM-B3LYP was used (in contrast to B3LYP results)."
| PMC
sparser
"CAM-B3LYP cross-section values were much smaller than those determined with B3LYP."
| PMC
sparser
"The MSE increases in the order M08-HX < M11 < M06-2X < MN-12SX < MP2 < M11-L < BMK < ωB97X-D < ωB97M-V < CAM-B3LYP < B3LYP, passing from 1.61V 2 for M08-HX to 2.78 V 2 for B3LYP."
37238548
sparser
"The anodic limit of the 27 anions was calculated by means of Equations (1) and (2) using different DFT functionals with different levels of complexity in a vacuum: B3LYP (Global Hybrid Generalized Gradient Approximation, GH-GGA), ωB87X-D and CAM-B3LYP (Range-Separated Hybrid Generalized Gradient Approximation, RSH-GGA), M11-L and BMK (meta-Generalized Gradient Approximation, mGGA), M06-2X and M08-HX (Global Hybrid meta-Generalized Gradient Approximation, GH-mGGA), MN-12SX, M11, ωB87M-V (Range-Separated Hybrid meta-Generalized Gradient Approximation, RSH-mGGA)."
37238548
sparser
"To simulate ESIPT, we consider the excited states S 1 of enol tautomers III (X = H, F, Cl, and Br) using the CAM-B3LYP scheme in the different solvents, leading to structure IV."
38799309
sparser
"Considering that ESIPT is favored in low polarities, the obtained values for the fluorescence and Stokes shift, calculated using CAM-B3LYP, were found to be similar in n -hexane and 1,4-dioxane."
38799309
sparser
"Summing up all the effects, we see that moving from B3LYP to CAM‐B3LYP, from 6‐31G(d,p) to 6‐31++G(d,p), and from gas to C‐PCM a total of+0.44 eV (0.27+0.03+0.14 eV) energy separation is obtained between the two excited states (see last row and column of Table  xref )."
39797623
sparser
"Then, we analyze the oscillator strengths, and we observe for the S←Sexcitation a progressive increase moving from gas to solvent (∼ +0.15) and from B3LYP to CAM‐B3LYP (∼ +0.12)."
39797623
sparser
"It is worth noting how the B3LYP shows the largest errors (∼ −0.2 eV), while TD‐CAM‐B3LYP/6‐31++G(d,p)/C‐PCM provides the best match also with the experiment (in addition to be, CAM‐B3LYP, the best match in the same conditions with the reference level as shown before), with a blue shift of less than 0.1 eV."
39797623
sparser
"However, the two primary bands in the CAM-B3LYP spectrum ( xref ) of the same species are visible at 223 and 214, which represent H−2 → L/H → L+1 and H → L, respectively."
39906637
sparser
"This is motivated by the presence of the CAM‐B3LYP functional, as reported previously is the recommended functional for describing CT electronic excitations by the presence of a more complete basis set, with the introduction of the diffuse functions, that increases the accuracy of the results and by the presence of the solvent to reproduce the experimental conditions."
39797623
sparser
"To gauge the accuracy of the TD‐DFT/C‐PCM combined potential and to perform the best choice for our study, we tested the performance of the B3LYP and the CAM‐B3LYP density functionals with both the LR and SS C‐PCM formalisms starting from the optimized geometry of the stable isomer computed at B3LYP/6‐31G(d,p)/C‐PCM cyclohexane level of theory."
39797623
sparser
"For what regards the Stransition, we observe from Table  xref a red‐shift of−0.19or−0.12 eV induced by the solvent when treated by the SS formalism for the B3LYP and CAM‐B3LYP results, respectively."
39797623
sparser
"This electronic spectrum matches the comparable one generated theoretically using CAM-B3LYP functional ( vide infra )."
39906637
sparser
"A long-range corrected version of the B3LYP functional, namely the CAM-B3LYP, was used to analyze excitations."
36678622
sparser
"The column on the left shows the results for BLYP, B3LYP, BHLYP, and CAM-B3LYP; the middle column shows the results obtained from M06-L, M06, M06-2X, and M06-HF; and the right column shows the results from PBE, PBE0, M11-L, and M11."
37751471
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
"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
"However, tetra-lithium-1 has a very large VIE value of 5.91 eV at the CAM-B3LYP level of theory, which is greater than that of Li."
35541767
sparser
"The effects of multiple substitutions on the electride characteristics and the second-order NLO properties ( β 0 ) of Li@calix[4]pyrrole (1) and its analogues (octafluorine-1, octamethoxy-1 and tetra-lithium-1) were theoretically studied at the CAM-B3LYP and MP2 levels of theory."
35541767
sparser
"CAM-B3LYP from the RSH-GGA class is less efficient for the BDE measurement of the M–O 2 bond."
35935283
sparser
"The worst performance was observed for the four local XCFs (BLYP, PBE, M06-L, and M11-L), CAM-B3LYP, and BHLYP."
37751471
sparser
"SD is high along with a low R value compared to CAM-B3LYP functional along with LANL2DZ & 6-31G(d) basis sets, but RMSD and error are decreased."
35935283
sparser
"Furthermore, the designed superalkali-based alkalides show higher NLO response at CAM-B3LYP functional than at the M06-2X and ω B97XD functionals (Table S2 xref ) and it can be inferred that the CAM-B3LYP is a reliable functional for further investigations."
40008020
sparser
"As an example, we compare the spectra simulated for PdOEP with B3LYP, CAM-B3LYP, and BP86D ()."
32935546
sparser
"In our molecule, the ν (CH) has been observed from 2845.99 cm −1 to 3123.89 cm −1 using CAM−B3LYP functional, from 2839.27 cm −1 to 3128.21 cm −1 by WB97XD and at 3127.80, 2965.50, 2824.72 cm −1 for experimental ν (CH) frequencies."
37954314
sparser
"For our crystalline compound, the carbonyl stretching vibrations were observed at 1749.05 cm −1 in the experimental FT−IR spectrum, and at 1758.35, 1762.85 cm −1 calculated by the CAM−B3LYP and WB97XD functionals respectively with 93 % PEDs."
37954314
sparser
"In our research, the experimental ν (CC) occurs at 1625.60, 1503.04 cm −1 experimentally, at 1621.63, 1517.32 cm −1 for CAM−B3LYP and 1621.87, 1500.08 cm −1 for WB97XD."
37954314
sparser
"The computed stretching vibration for ν (N–H) observed at 3446.74, 3450.39 cm −1 for both CAM−B3LYP and WB97XD simulated functionals and 3459.73 cm −1 empirically with a PEDs level of 100 %."
37954314
sparser
"While the asymmetrical ν asy (NC) frequency has been depicted at 1137.11, 1144.32 cm −1 in the CAM−B3LYP and WB97XD spectrums with 1124.77 cm −1 experimental bond of vibration."
37954314
sparser
"The asymmetrical out of plane FCCC band vibrations were occurred at 619.02, 419.74 cm −1 for the CAM−B3LYP functional readings and 525.21, 379.81 cm −1 wavenumbers."
37954314
sparser
"Atomic charges based on Hirshfeld charges, Fukui functions (), Mulliken and Natural population analysis (NPA) for BFDP molecule sites using CAM−B3LYP at 6−311G++(d,p) level were presented in xref Considering the terms mentioned previously, the relatively higher degree of reactivity descriptors () found around the O1 atom indicates the highest potential for nucleophilic attack at this particular location."
37954314
sparser
"According to the Hirshfeld, Mulliken and natural population analysis charges, F1, F2, N1 and O1 atoms display significant negative atomic loads in the crystalline compound having the following amounts of CAM-B3LYP functional values: 0.1019, −0.1019, −0.0712 and −0.2607/−0.1789, −0.1784, 0.2055 and −0.2330/−0.3575, −0.3574, −0.6929 and −0.5593, respectively."
37954314
sparser
"F1, F2, N1, and O1 atoms exhibit significant negative atomic loads in the crystalline compound with the following CAM-B3LYP functional values: 0.1019, −0.1019, −0.0712, and −0.2607; −0.1789, −0.1784, 0.2055, and −0.2330; −0.3575, −0.3574, −0.6929, and −0.5593, respectively."
37954314
sparser
"Second-order hyperpolarizabilities are high for CAM-B3LYP and WB97XD, with values of 23.7748 × 10 −36 and 23.6396 × 10 −36  esu, respectively."
37954314
sparser
"As shown in xref ,B97XD has a satisfactory consistent performance in predicting the spectral shapes, while B3LYP and especially CAM-B3LYP are less accurate."
35807308
sparser
"As can be seen in Table S8, xref among the different methods, a fairly consistent result in comparison with the experimental data is obtained with CAM-B3LYP and M05-2X functional."
35478841
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."
32751070
sparser
"Time-dependent DFT calculations were carried out in both the singlet and triplet state at CAM-B3LYP xref /LANL2DZ level of theory using the default continuum model (PCM) to introduce the solvent effect."
35516293
sparser
"The dipole moment, static polarizability, and first hyperpolarizability of each EuGe n − ( n = 7–20) cluster were calculated by means of the CAM-B3LYP functional [ xref ] with BS-3 basis sets."
40142152
sparser
"The β HRS values (×10 −30 esu) of helicenes H1–H14 are calculated by using CAM-B3LYP functionals associated with the 6-31+G(d) basis set and the β HRS values (×10 −30 esu) of helicenes H15–H28 are calculated by using CAM-B3LYP associated with the 6-31+G(d) for O, N, C and H atoms and LANL2DZ basis set for Se atom."
35519869
sparser
"Subsequently, the B3LYP, xref M06-2X, xref CAM-B3LYP, xref and BH&HLYP xref functionals were chosen to test the influence of different functionals on the absorption wavelengths."
35519869
sparser
"Our main result is the identification of two cost‐effective theory levels: one for the ground state, using the B3LYP functional with the 6‐31G(d,p) basis set and the conductor‐like polarizable continuum model for solvation, and another for the excited states, employing the Coulomb‐Attenuating Method version (CAM‐B3LYP) functional with the double‐ζsplit‐valence basis set with polarization and diffuse functions and the linear response C‐PCM solvation model."
39797623
sparser
"The corresponding computational peaks found at 339.71, 319.25, 297.93 nm in CAM-B3LYP method and 399, 376.13, 337.01 nm in B3LYP method."
34877424
sparser
"Both the theoretical results are compared and it is found that, the CAM-B3LYP results are well matched with the experimental results."
34877424
sparser
"For this reason ultimately experimental and CAM-B3LYP results are compared with each other."
34877424
sparser
"The experimental absorption wavelength and theoretical values obtained by CAM-B3LYP method are in good agreement."
34877424
sparser
"The results show that the calculated absorption wavelengths of M06-2X, CAM-B3LYP, and BH&HLYP functionals are similar (Table S3 xref )."
35519869
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
"Therefore, four popular DFT functionals ( i.e. B3LYP, xref CAM-B3LYP, xref M06-2X, xref and BH&HLYP xref ) were chosen to strengthen the reliability of our calculation results."
35519869
sparser
"Previous studies have shown that the long-range corrected functional CAM-B3LYP is a reliable method to calculate the β HRS , xref and B3LYP functional overestimates the β HRS . xref Thus, the β HRS values obtained from CAM-B3LYP were used in the following discussion ( xref )."
35519869
sparser
"Although the CAM-B3LYP and B3LYP spectra of Acebutolol are similar (Fig. S6 xref ), the CAM-B3LYP spectrum has the primary bands at shorter wavelengths (219 (H−3 → L/H → L+1) and 304 nm (H → L)). xref , shows the computed B3LYP electronic spectrum of Acebutolol, the descriptions and energies of selected frontiers molecular orbitals."
39906637
sparser
"Definitionally, softness is the hardness ( η = ( I − A )/2) reciprocal. xref The energy reduction brought about by the maximum electron flow between the donor and acceptor is measured by the electrophilicity index, ω = (− χ 2 /2 η ). xref Natural bonding orbitals (NBO) analysis of Weinhold and co-workers were carried out at the same level of theory of the optimization process xref Time-dependent density functional theory (TDDFT) computations were carried out utilizing two distinct level of theories; B3LYP xref /6-31G(d) and a Coulomb-attenuated hybrid exchange-correlation functional, CAM-B3LYP xref /6-31G(d), with PCM solvation model."
39906637
sparser
"What is even more puzzling, though, is that the CBDE radical anion (which, as a 3-electron 4-center system must host the Jahn–Teller effect in D 4h geometry) is computed by some DFT methods (e.g., CAM-B3LYP with either 6-31G(d,p) or cc-pVDZ basis set) to be an undistorted square."
36907940
sparser
"Alternatively, the CAM-B3LYP spectrum is characterized by three main transitions at 210, 221, and 310 nm due to H−1 → L+3, H−11 → L/H−2 → L+1 and H−2 → L, in that order."
39906637
sparser
"In contrast to those calculated by CAM-B3LYP, the electronic transitions computed by B3LYP shift to longer wavelengths. xref , shows the computed B3LYP electronic spectrum of the ion-pair complex, the descriptions and energies of selected frontiers molecular orbitals."
39906637
sparser
"The two computational approaches anticipate spectra that are generally equivalent, yet at shorter wavelength the lowest energy band created by CAM-B3LYP functional is more evident."
39906637
sparser
"Comparing CAM-B3LYP to the other calculation method, the molecular charge transfer transitions in the ion-pair are better predicted in relation to the observed spectrum (Fig. S8 xref )."
39906637
sparser
"xref presents the experimental RR spectra at 530 nm and the DFT-computed RR spectra for the (a) GGA (BLYP, B3LYP, BHLYP, CAM-B3LYP, PBE, and PBE0) and (b) mGGA (M06-L, M06, M06-2X, M06-HF, M11-L, and M11) XCFs considered in this work."
37751471
sparser
"The results show that the adsorption energies calculated by B3LYP, CAM-B3LYP, and M06-2X methods are different."
39802333
sparser
"Our results consistently showed the XCFs that accurately describe the Bodipy’s excited-state PES (B3LYP, PBE0, M06, M06-2X, M06-HF, and M11) and those that should be avoided (BLYP, PBE, M06-L, M11-L, BHLYP, and CAM-B3LYP)."
37751471
sparser
"Finally, BHLYP and CAM-B3LYP correctly identify the peaks mentioned, and their relative intensities are closer to the experimental RR spectra."
37751471
sparser
"PBE0 and B3LYP do better in the high-frequency region (>1000cm –1 ) and do not overestimate the intensity of peaks in this part of the spectrum, as BHLYP, CAM-B3LYP, PBE, and BLYP do."
37751471
sparser
"From these qualitative observations, we claim that BHLYP, CAM-B3LYP, M06, and M11 are better XCFs to study the low-frequency region, and PBE0, B3LYP, M06-2X, and M06-HF are better for the high-frequency part of the spectrum."
37751471
sparser
"Conversely, CAM-B3LYP and BHLYP reproduce the peaks mentioned, but their OF is lower."
37751471
sparser
"CAM-B3LYP, BHLYP, M06, and M11 are the XCFs that correctly identify the peaks in the 300 to 700 cm –1 region observed experimentally, and through the OF , we can determine which of these XCFs properly captures the relative height and position of the overall Raman spectrum."
37751471
sparser
"From xref , it is clear that M06 is slightly better in the low- and high-frequency regions and at different excitation wavelengths and that M11, CAM-B3LYP, and BHLYP have a similar performance."
37751471
sparser
"In the analysis of the RREP ( xref ), M11, M06-HF, and M06 showed the best performance ( xref ), while CAM-B3LYP and BHLYP were among the worst, comparable to the local XCFs."
37751471
sparser
"As observed before, the worst performance corresponds to the local functionals (BLYP, PBE, M06-L, and M11-L), BHLYP, and CAM-B3LYP."
37751471
sparser
"This complementary analysis confirms the poor performance of local functionals (BLYP, PBE, M06-L, and M11-L), CAM-B3LYP, and BHLYP."
37751471
sparser
"Three popular DFT functionals ( i.e. , B3LYP, xref CAM-B3LYP, xref M06-2X xref ) are selected to test the reliability of our calculation results."
35498456
sparser
"Previous studies also have shown that the B3LYP functional overestimates β HRS. xref and the CAM-B3LYP functional combined with 6-31+G(d) basis set is a reliable method to calculate β HRS . xref Thus, the β HRS values obtained by CAM-B3LYP/6-31+G(d) level functional were used for further analysis."
35498456
sparser
"Ground-state geometry optimization and harmonic frequency analysis of the complexes were executed using B3LYP (ref. xref ) functional and the effective core potential (ECP) of the Hady and Wadt, LANL2DZ basis set. xref In the singlet state, TDDFT calculations were performed at CAM-B3LYP (ref. xref )/LANL2DZ level of theory and the PCM keyword to introduce the effect of the solvent."
35480466
sparser
"The shift appears of the same order of those found in ref. xref using CAM-B3LYP."
37534260
sparser
"Considering the possible discrepancies arising for some CT transitions after the use of the TDDFT-B3LYP scheme, we performed additional TDDFT CAM-B3LYP spectra calculation (Section 3.4)."
37534260
sparser
"The comparison with the TDDFT-B3LYP spectrum demonstrates that the CAM-B3LYP absorption spectrum present the same structure and main peaks with a small blue-shift."
37534260
sparser
"Two different long-range corrected methods were used to calculate the hyperpolarizability β 0 values, which have been listed in xref . xref manifests the first hyperpolarizability at CAM-B3LYP for M@Al 12 N 11 and M@Al 11 N 12 follows the same trend as for BHandHLYP."
35800031
sparser
"However, the calculated values at CAM-B3LYP are slightly lower than BHandHLYP."
35800031
sparser
"Just as in the case of B3LYP, the original CAM-B3LYP functional closely reproduces the coupled cluster reference values."
33172067
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
"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
"To calculation of the dispersion energy, the modified CAM-B3LYP and M06-2X methods were used."
39802333
sparser
"The absorption properties of the FREA/PBDB-C1-PBDB-C7 complexes have been studied both gas and solvent phase using the functional CAM-B3LYP."
35702239
sparser
"The M06-2X values are greater than those calculated by B3LYP and CAM-B3LYP methods."
39802333
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
"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
"The emission wavelengths for 8–13 in CH 2 Cl 2 as calculated using TD-DFT with CAM-B3LYP are red-shifted for 12 and 13 ( ca. 40 nm) compared to 8–11, similar to the experimental data ( xref )."
35530584
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
"It has triplet state, possessing more stable energies of 0.13, 0.17, and 0.58 eV than the corresponding singlet state at PBE0, B3LYP, and CAM-B3LYP functionals, respectively."
38284033
sparser
"N9 possesses less energies of 0.17, 0.35, and 0.57 eV at triplet state than the corresponding singlet state at PBE0, B3LYP, and CAM-B3LYP functionals, respectively."
38284033
sparser
"The triplet state of N10 has less energies of 0.25, 0.14, and 0.86 eV than the corresponding singlet state at PBE0, B3LYP, and CAM-B3LYP functionals, respectively."
38284033
sparser
"Apart from this, the triplet state of D4 has less energies of 0.02, 0.16, and 0.03 eV than the corresponding singlet state at PBE0, B3LYP, and CAM-B3LYP functionals, respectively."
38284033
sparser
"The ground state of D6 is the triplet state, possessing more stable energies of 0.07, 0.01, and 0.09 eV than the corresponding singlet state at PBE0, B3LYP, and CAM-B3LYP functionals, respectively."
38284033
sparser
"The AEA value is the energy difference between the global minimal configurations of neutral and anion, and the VDE value is the energy difference between the anionic global minimal configuration of neutral and anionThe VDE and AEA computed at PBE0, B3LYP, and CAM-B3LYP functionals, and experimentally measured values are presented in xref ."
38284033
sparser
"On comparing the theoretical AEA of ZrSn n – ( n = 15–17) with the available experimental values, they are found to be consistent with each other, and their mean absolute error is 0.047, 0.107, and 0.040 eV at PBE0, B3LYP and CAM-B3LYP functionals, respectively."
38284033
sparser
"The mean absolute error of the calculated VDE of ZrSn n – ( n = 15–17) is 0.563, 0.607, and 0.587 eV at PBE0, B3LYP, and CAM-B3LYP functionals, respectively, compared with the available measured data."
38284033
sparser
"On removing the largest deviation (1.44, 1.46, and 1.43 eV corresponding to the three functionals) belonging to ZrSn 17 – , the VDE value’s mean absolute error is only 0.125, 0.180, and 0.165 eV at PBE0, B3LYP, and CAM-B3LYP functionals, respectively."
38284033
sparser
"Inin the Supporting Information, simulated PES for the global minimum structures at PBE0, B3LYP, and CAM-B3LYP functionals compared with measured spectra also are provided."
38284033
sparser
"At the same time, UV–vis spectra were calculated using TDDFT with PBE, PBE0, B3LYP, and CAM-B3LYP functionals, in order to analyze the transitions in 120 excited states, which are enough to describe the characteristics.shows that the strongest absorption bands are situated in the near-ultraviolet regions."
38284033
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 global minimal architectures of ZrSn n 0/–/2– ( n = 4–17) nanoscale compounds were investigated by performing the ABCluster global search approach coupled with PBE0, B3LYP, and CAM-B3LYP functionals."
38284033
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
"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
"With the lowest-energy conformation S 0 geometry in hand, we then carried out S 1 and T 1 state simulations using the TD-DFT xref framework with long-range-corrected Coulomb-attenuating method (CAM-B3LYP) xref functional."
39436774
sparser
"The reason for using CAM-B3LYP is because this functional has been found better in describing the CT character of excited states in donor–acceptor-based TADF systems. xref "
39436774
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
"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
"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
"Comparison of experimental ECD spectra of complexes ZnL 1−3 with Boltzmann‐averaged calculated spectra reveals a satisfactory agreement, using both the CAM‐B3LYP (Figure  xref ) and the B3LYP functional (Figure S15)."
35822916
sparser
"All TD-DFT calculations were also performed with a long range corrected hybrid functional (CAM-B3LYP)."
35494133
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
"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
"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
"Given the results on benchmark reactions, we finally found that range separated functionals (CAM−B3LYP, LC‐ ω PBE, ω B97XD, M11 and MN12SX) show the best performances with 6‐31G basis set, having computing time which are similar to standard functionals."
35696652
sparser
"Furthermore, other functionals report values quite close to those ones, where CAM−B3LYP shows a slightly larger difference."
35696652