演示教程参考: ADF新功能:Unrestricted开壳层片段的EDA-NOCV分析 [费米维基]www.fermitech.com.cn/wiki/doku.php?id=adf:openshellftagmentanalysis_new 更多软件教程请关注微信公众号费米科技,或访问官网。 编辑于 2019-08-21 14:57 量子化学 计算化学 计算材料学 ...
Herein, we carried out different types of DFT calculations, including EDA‐NOCV analysis of the relevant cAAC‐boron‐dinitrogen complexes and their precursors, to shed light on the deeper insight of the bonding secret (EDA‐NOCV=energy decomposition analysis coupled with natural orbital for ...
那叫ETS-NOCV 没事甭用M05这么极小众的泛函。建议用PBE0-D3(BJ)或TPSSh-D3(BJ)压缩包没体现出...
To improve understanding of M-L bonds in 3d transition metal complexes, analysis by energy decomposition analysis and natural orbital for chemical valence model (EDA-NOCV) is desirable as it provides a full, quantitative and chemically intuitive ab initio description of the M-L interactions. In ...
A comparative EDA-NOCV analysis shows that N 2 is a better π-acceptor while, in contrast, H 2 is a superior σ-donor although both ligands (H 2 , N 2 ) are σ-donor and σ/π-acceptor. The extent of backdonation from Co to H 2 /N 2 also depends on E atoms of the ...
Electronic structures and EDA-NOCV and absorption spectra analysis of Schiff base and pyridine derivatives mixed ligands in transition metal complexesdoi:10.1007/s11224-025-02465-yDFT calculations using BP86, PBE, and B3LYP functionals have been carried out on a series of complexes of the types [...
Bonding analysisDensity functional calculationsP ligandsQTAIMUraniumA series of ten uranium(III) complexes with cyclopentadienyl and monodentate phosphine ligands [UCp3(PR3)] with R=Me, Et, nPr, iPr, tBu, Ph, Cy, F and CF3 was investigated using density functional theory calculations. The ligand...
The total interaction energy was decomposed into the dispersion correction, Pauli repulsion, electrostatic interaction and orbital interaction by using energy decomposition analysis. In addition, the binding energy of M-BZ (2BZ) is similar to that of M-benzene (2benzene), indicating the special ...
Diels-Alder reactionCycloadditionFrontier orbital theoryDensity functional calculationsEnergy decomposition analysisChemical valenceThere is only a modest correlation between the strength of the frontier orbital interactions and the activation barrier for the Diels–Alder reaction between substituted butadienes and...
Boukehil, G., Zerizer, M.A., Mecheri, S.et al.Electronic structures and EDA-NOCV and absorption spectra analysis of Schiff base and pyridine derivatives mixed ligands in transition metal complexes.Struct Chem(2025). https://doi.org/10.1007/s11224-025-02465-y ...