We present an evaluation of our newly developed density functional theory (DFT)-D3 dispersion correction D3(CSO) in comparison to its predecessor D3(BJ) for geometry optimizations. Therefore, various benchmark sets covering bond lengths, rotational constants, and center of mass distances of supramo...
In this work, the host-guest inclusion complexes of pyroquilon (Pyn) with two cucurbit[n]urils (CB[7] and CB[8]) were investigated by the density functional theory including dispersion correction (DFT-D3) method using the following functional, B3LYP and M06-2X with the split valence ...
The structures of the naturally occurring lignan hydroxymatairesinol (HMR) and TADDOL-like 伪-conidendrin-based chiral 1,4-diols (LIGNOLs) have been studied at DFT/B3LYP/TZVP level of theory, for the first time applying the density functional dispersion correction (DFT-D3) [1] and employing...
D3-energy correction with BJ-damping for a Gaussian output file. The density functional is parsed from the output and the appropriate damping parameters (s6, s8, a1, a2) are applied automatically. D3-dispersioncorrectionwithBecke_Johnsondamping:detectedB3LYPfunctional-usingdefaultBJ-dampingparametersBJ...
Moreover, the results of adsorption energy using DFT method were consistent with that of DFT-D3 correction dispersion and higher amounts of adsorption energy in DFT-D3 method were obtained. Finally, results introduced Pd decorated N B co-doped graphene sheets as a novel material for hydrogen ...
Moreover, the results of adsorption energy using DFT method were consistent with that of DFT-D3 correction dispersion and higher amounts of adsorption energy in DFT-D3 method were obtained. Finally, results introduced Pd decorated N B co-doped graphene sheets as a novel material for hydrogen ...
Sun, W. Chu, Adsorption of methane on carbon models of coal surface studied by the density functional theory including dispersion correction (DFT-D3),Qiu, N.X., Xue, Y., Guo, Y., et al.: Adsorption of methane on carbon models of coal surface studied by the density functional theory ...
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 2010, 132, 154104. [Google Scholar] [CrossRef] [Green Version] Mathew, K.; Sundararaman, R.; Letchworth-Weaver, K.; Arias, T.A.; Hennig,...
4. Conclusions In summary, a comprehensive analyses of the structural geometries, electronic proper- ties, and the reaction mechanisms associated with CO2 adsorption and its hydrogenation re- actions on the sulfur-deficient FeS (001) surface was performed, using dispersion-correction density functional ...