A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
- Research Organization:
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- CHE-1361939, AC02-76SF00515
- OSTI ID:
- 1243082
- Journal Information:
- Surface Science, Vol. 640, Issue C; ISSN 0039-6028
- Country of Publication:
- United States
- Language:
- English
Similar Records
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules
Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset
Journal Article
·
Thu Oct 01 00:00:00 EDT 2015
· Surface Science
·
OSTI ID:1243082
+4 more
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules
Journal Article
·
Thu Jan 12 00:00:00 EST 2017
· Journal of Chemical Theory and Computation
·
OSTI ID:1243082
+2 more
Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset
Journal Article
·
Mon Jul 29 00:00:00 EDT 2019
· Physical Review B
·
OSTI ID:1243082
+2 more