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Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals
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10.1063/1.4807330
/content/aip/journal/jcp/138/20/10.1063/1.4807330
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4807330
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Tables

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Table I.

List of functionals used throughout the article. Pure functionals were used for periodic solids (s) and gas-phase molecules (m). Hybrid and range-separated hybrids are used only in molecular systems. For range-separated hybrids a/b means a% HF at short range and b% at long range.

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Table II.

XDM parameters for different functionals and basis sets. The plane-wave calculations have been performed under periodic boundary conditions in a supercell, as reported in Ref. . For each functional, the damping coefficients and , the mean absolute percent deviation (MAPD) and the number of dimers in the training set are shown. Functionals marked with * have been fitted using a fixed .

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Table III.

XDM parameters for different functionals using smaller basis sets. The interpretation of the data presented is the same as in Table II .

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Table IV.

Mean average deviations (MAD, first row for each functional) and mean deviations (MD, second row) for the considered non-covalent interaction benchmarks, in kcal/mol. For KB, noble-gas (NG), hydrogen-bonded (HB), π-stacks (stack), dispersion (disp), dipole-induced dipole (d-id), dipole-dipole (d-d), and mixed (mix) dominant contribution subsets are shown. For S22 and S66, hydrogen-bonded (HB), dispersion-dominated (disp), and mixed (mix) subsets are shown. The columns with bold header correspond to the total statistics. The values in bold correspond to the minimum error in the column.

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Table V.

Comparison of XDM-corrected functionals with literature data for the S22, S66, and HSG datasets. Note that the original reference values for the S66 set are used to ensure fair comparison with literature data. Only a selection of the best-performing functionals in the respective references are presented. Unless otherwise noted, the aug-cc-pVTZ basis set and no counterpoise (CP) corrections were used. All values reported are MAD in kcal/mol. The least-error XDM functionals are marked in bold (which are also the overall least-error except for S66).

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Table VI.

Performance of XDM-corrected (first row) and bare functionals (second row) for thermochemical and kinetics tests. Values are MADs in kcal/mol. Best statistics are in bold.

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Table VII.

Average errors of XDM-corrected functionals for the S22×5 and S66×8 sets. The headers correspond to the bond-length stretching factor. For each functional, the first row gives the MAPD and the second row gives the (signed) mean percent deviation (MPD). Because some of the interaction energies may become small in absolute value, we have added the MAD (first row) and the MD (second row) in kcal/mol for the compressed geometries in parentheses.

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Table VIII.

Total and relative stability of water hexamers with respect to high-level wavefunction calculations (CCSD(T)/CBS from Ref. ). The first row in each block indicates the total energy of the prism hexamer with respect to six water molecules. The remaining energies are referred to the energy of the prism hexamer for each functional. All units are kcal/mol.

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/content/aip/journal/jcp/138/20/10.1063/1.4807330
2013-05-30
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4807330
10.1063/1.4807330
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