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Seeking for parameter-free double-hybrid functionals: The PBE0-DH model
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10.1063/1.3604569
/content/aip/journal/jcp/135/2/10.1063/1.3604569
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/2/10.1063/1.3604569

Figures

Image of FIG. 1.
FIG. 1.

Mean absolute error (MAE) for the atomization energies of the G2 set (148 molecules) as function of the parameter λ of Eq. (10). λ = 0 corresponds to PBE and λ = 1 to full MP2 approach. All values have been computed with the 6-311+G(3df,2pd) basis set.

Tables

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Table I.

Mean absolute error (MAE), root mean square (RMS), and maximum absolute (MAX) error for the atomization energies of the two G2 sets, computed using selected functionals. All values have been computed with the 6-311+(3df,2pd) basis and are in kcal/mol.

Generic image for table
Table II.

Mean absolute errors (MAE), root mean square (RMS), and absolute maximal error (MAX) for the bond lengths of the G2-32 set. All values have been computed with the 6-311(d,p) basis and are in Å.

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Table III.

Mean absolute error (MAE), root mean square, (RMS) and maximal absolute errors (MAX) for the interaction energies of the NCB31 sets. All values are in kcal/mol.

Generic image for table
Table IV.

Mean absolute error (MAE), root mean square (RMS) and maximal absolute errors (MAX) for the H-bond distances (Å) and interaction energies (kcal/mol) for ten H-bonded systems. The values have been computed with the 6-311+G(3df,2pd) and aug-ccpVQZ (in parenthesis) basis sets.

Generic image for table
Table V.

Mean absolute errors (and mean signed errors) for the activation barriers of some elementary transformations belonging to the DBH24/08 set. All values are in kcal/mol and have been computed with the 6-31+G(d,p) basis set.

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/content/aip/journal/jcp/135/2/10.1063/1.3604569
2011-07-11
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Seeking for parameter-free double-hybrid functionals: The PBE0-DH model
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/2/10.1063/1.3604569
10.1063/1.3604569
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