# ΩB97

### Assessment of the ωB97 family for excited-state calculations ...

20 Jul 2010 ... We benchmark three recently proposed range-separated hybrids, namely ωB97, ωB97X and ωB97XD in the framework of time-dependent ...

### Long-range corrected hybrid density functionals with damped atom ...

The resulting LC functional is called ωB97. Further statistically significant improvement results from re-optimizing the entire functional with one extra parameter ...

### Assessment of the ωB97 family for excited-state calculations.

Abstract: We benchmark three recently proposed range-separated hybrids, namely ωB97, ωB97X and ωB97XD in the framework of time-dependent density ...

### Assessment of the ωB97 family for excited-state calculations ...

We benchmark three recently proposed range-separated hybrids, namely ωB97, ωB97X and ωB97XD in the framework of time-dependent density functional ...

### DFT Benchmark Study of the O--O Bond Dissociation Energy in ...

2 Jun 2019 ... The smallest values were observed for the ωB97 family and the Minnesota M11 functional with a marked basis set dependence. Despite the ...

### (PDF) Assessment of the ωB97 family for excited-state calculations ...

Theor Chem Acc (2011) 128:127–136 DOI 10.1007/s00214-010-0783-x REGULAR ARTICLE Assessment of the xB97 family for excited-state calculations Denis ...

### A Benchmark Study of Kinetic Isotope Effects and Barrier Heights for ...

15 Mar 2019 ... Functionals from the ωB97 family: ωB97, ωB97X, and ωB97X-D provide the most accurate results for the studied system. PMID: 28248520.

### Benchmarking DFT and TD-DFT Functionals for the Ground and ...

12 Aug 2014 ... ... sufficient by comparing the results obtained with asymptotically correct range- separated hybrids (M11, LC-BLYP, LC-BPW91, ωB97, ωB97X, ...

### Theoretical study on the stability of double-decker type metal ...

7 Mar 2019 ... ... M06, M06-2x, M06-HF, LC-BPW91, LC-ωPBE, CAM-B3LYP, ωB97, ωB97X and ωB97XD) tend to overestimate the stability of the D2 structure ...

### Z-scan and DFT approach for investigating the NLO properties of ...

NLO properties are calculated using seven functionals - B3LYP, PBE0, BHHLYP, M06-HF, CAM-B3LYP, ωB97 and ωB97 × . •. Z-scan results corroborated with ...

### Why base-catalyzed isomerization of N-propargyl amides yields ...

18 Aug 2019 ... Based on CBS-QB3 computations, the ωB97 functional provided reasonably accurate isomerization energies and could successfully predict the ...

### Lowest excited states and optical absorption spectra of donor ...

Calculated optical absorption spectra from tuned ωB97 and BNL for the tetramers of PBDTTPD and PBDTTT-E at the TD-DFT level. Electronic Supplementary ...

### Vibronic Coupling in the Ground State of Oligoacene Cations: The ...

9 Jan 2014 ... ... means of the range-separated LC-ωPBE and ωB97 density functionals, with non-empirical optimization of the range-separation parameter ω.

### Choosing a density functional for static molecular polarizabilities

5 Jul 2019 ... ωB97 [42], ωB97X [42], ωB97X-D [43], HSE06 [44], M11 [45], N12-SX [46], and MN12-SX [46]. Of these, only the M11 and MN12-SX functionals ...

### Benchmarking DFT and TD-DFT Functionals for the Ground ... - scanR

11 Aug 2014 ... ... π* MOs; and (iii) the selected DFT approach. It turns out that, in the present framework, LC-BLYP and ωB97 yields the most accurate results.

### Assessment of Density Functional Methods for Exciton Binding ...

functionals. Our KS-DFT and TDDFT results are compared with those calculated using highly accurate CCSD and EOM-CCSD methods, respectively. The ωB97 ...

### Competition between Salt Bridge and Non-Zwitterionic Structure in ...

Comparison between experiment and theory for [2Pro-H]- at the ωB97-. D/GCR level of theory. Harmonic frequencies were scaled with a uniform scaling factor.

### Density Functional Study on the Adsorption of 5-Membered N ...

6 Dec 2019 ... Cor(3N), (m) Cor(BN), (n) Cor(3BN) obtained at the ωB97-XD/6-311++G(d,p) level of theory. ACS Omega. Article. DOI: 10.1021/acsomega.

### Assessment of quantum chemical methods for the calculation of ...

1 Nov 2019 ... Out of all of the DFT/basis set combinations investigated, ωB97 and M06-2X (in conjunction with the aug'-cc-pVDZ basis set) offer the lowest ...

### The adsorption energy and diffusion of a pentacene molecule on a ...

Using the GAUSSIAN 09 package, we employ both local density B3LYP, and long-range correlated functionals CAM-B3LYP, ωB97, and ωB97X. For comparison ...

### Assessment and validation of density functional approximations for ...

10 Jan 2013 ... ... 15 density functional approximations: M05, M06, M06-L, ωB97, ωB97X, ωB97X -D, τ-HCTHhyb, BLYP, B3LYP, M08-HX, M08-SO, SOGGA11, ...

### Long-range corrected hybrid density functionals with damped atom ...

The resulting LC functional is called ωB97. Further statistically significant improvement results from re-optimizing the entire functional with one extra parameter.

### π-Excess aromatic σ2-P ligands: Synthesis and structure of an ...

28 Jan 2019 ... AIM analysis of the ωB97-D/6-31+G∗ electron density, obtained at the crystal structure geometry, shows bond critical points between the ...

### The potential energy profile of the bz-Ar 2 computed by the B97-D ...

Download scientific diagram | The potential energy profile of the bz-Ar 2 computed by the B97-D and ωB97-XD level of theory using different basis sets. from ...

### Intermolecular interaction in the benzene-Arn and benzene dimer ...

S1 – The potential energy profile computed with the ωB97-XD method using different basis. 2. 2. Fig. S2 – The potential energy profile across with computed the ...

### Supp_Info .pdf

and ωB97-XD give outstanding results, with errors limited to few nm, whereas the ... On the contrary, ωB97-XD (and other functionals) lead to a ππ* excitation ...

### Chemical Reactivity Properties and Bioactivity Scores of the ...

Eight density functionals, CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and ωB97XD, in connection with the Def2TZVP basis set were ...

### Assessment of dispersion-improved exchange-correlation ...

However, M06-L, ωB97X, and ωB97, and were preferred if the corresponding density functional theory (DFT) optimized geometries were adapted for the ...

### Benchmark results for empirical post-GGA functionals: Difficult ...

We evaluate the performance of several new hybrid density functionals (ωB97, ωB97X, ωB97X-D, LRC-ωPBEh, M06, M06-2X, and M06-HF) on a variety of ...

### Initiating molecular growth in the interstellar medium via dimeric ...

18 Jul 2011 ... Some of these complexes show intense ultraviolet- visible spectra for electronic transitions with large oscillator strengths at the B3LYP, ωB97, ...

### The Electronic and Solvatochromic Properties of [Co(L)(bipyridine)2 ...

TD-DFT was used to calculate vertical singlet excitation energies at the ωB97-XD /def2-TZVP/PCM level. The default IEF-PCM solvation model was used, which ...

### Boranil and related NBO Dyes: Insights From Theory - Inria

We have combined eight hybrid exchange-correlation functionals (B3LYP, PBE0, M06, BMK, M06-2X, CAM-B3LYP, ωB97X-D, and ωB97) to the linear-response ...

### Računalno proučavanje mehanizma redukcije nitrobenzena

Due to the complexity of this 6e-/6H+ mechanism, a framework for direct comparison of redox and non-redox reactions was devised. ωB97-XD/may- cc- pVTZ ...

### Molecules | Free Full-Text | An Assessment of Computational ...

14 Dec 2019 ... The heavier chalcogens sulfur and selenium are important in organic and inorganic chemistry, and the role of such chalcogens in biological ...

### PCCP PAPER

LC-PBE,71,72 LC-ωPBE,73,74 CAM-B3LYP,75 ωB97,76 ωB97X76 and ωB97XD .77 Except when noted, we systematically (all steps) include a modeling of bulk ...

### Peroxiredoxin Catalysis at Atomic Resolution

l/mo l) olate. <C-S-O Employed Method. HF. SCS-MP2 OO-SCS-MP2. PBE B3LYP. M06 M06-2X PBE0 ωB97. ωB97X B2GP-PLYP B2PLYP PW6B95 PWPB95 ...

### Boranil and related NBO Dyes: Insights From ... - Archive ouverte HAL

We have combined eight hybrid exchange-correlation functionals (B3LYP, PBE0, M06, BMK, M06-2X, CAM-B3LYP, ωB97X-D, and ωB97) to the linear-response ...

### Updating a worked problem in conformational analysis. Part 2: an ...

17 May 2011 ... The previous post set out a problem in conformational analysis. Here is my take, which includes an NCI (non-covalent interaction) display as ...

### Spectroscopic Evidence for Lactam Formation in Terminal Ornithine ...

24 Apr 2019 ... 311++G(d,p) [44] and ωB97-XD/6-311++G(d.p) [45] levels of theory to gauge the sensitivity of calculated spectra on basis set and calculation ...

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