1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Influence of the exchange screening parameter on the performance of screened hybrid functionals
Rent:
Rent this article for
USD
10.1063/1.2404663
/content/aip/journal/jcp/125/22/10.1063/1.2404663
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/22/10.1063/1.2404663
View: Tables

Tables

Generic image for table
Table I.

Total nonrelativistic energies of atoms (a.u.) using the aug-cc-pV5Z basis set.

Generic image for table
Table II.

Summary of deviations from experiment of standard enthalpies of formation . The basis set is used. All values are in kcal/mol.

Generic image for table
Table III.

Summary of deviations from experiment of ionization potentials with test set (Ref. 27). The basis set is used. All values are in eV.

Generic image for table
Table IV.

Summary of deviations from experiment of electron affinities with test set (Ref. 27). The basis set is used. All values are in eV.

Generic image for table
Table V.

Summary of deviations from experiment for bond lengths of the T-96R test set (Ref. 28). The basis set is used. All values are in Å.

Generic image for table
Table VI.

Summary of deviations from experiment for barrier heights of the test set (Refs. 29 and 30). The basis set is used. All values are in kcal/mol.

Generic image for table
Table VII.

Statistics for lattice constant errors (Å).

Generic image for table
Table VIII.

Statistics for band gap errors (eV).

Loading

Article metrics loading...

/content/aip/journal/jcp/125/22/10.1063/1.2404663
2006-12-13
2014-04-20
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Influence of the exchange screening parameter on the performance of screened hybrid functionals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/22/10.1063/1.2404663
10.1063/1.2404663
SEARCH_EXPAND_ITEM