Published July 20, 2022
| Version v1
Dataset
Open
Data for "Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r2 SCAN + rVV10"
Creators
- 1. Tulane University
- 2. Temple University
- 3. University of Bonn
- 4. Merck KGaA
Description
VASP inputs and outputs for the:
- Ar2 binding energy curve (Ar2_bpara.tar.gz)
- L28 set of layered-solid geometries and interlayer binding energies (L28.tar.gz)
- S22 set of interaction energies of weakly-bound complexes (S22.tar.gz)
All POTCAR files have been replaced by "potcar.txt" files containing the title(s) of the POTCAR(s) needed to reproduce the calculations. A preprint is available from the arXiv:2204.11717 (link).
Files
Files
(280.3 MB)
| Name | Size | Download all |
|---|---|---|
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md5:af7d8c59dfcbd767e8aea83b96c4b4a0
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3.7 MB | Download |
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md5:72faafdf6714079e185183d45068d95e
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234.4 MB | Download |
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md5:1141844c04dc6c0d09aae7c9d7dd6dd1
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42.2 MB | Download |
Additional details
Related works
- Is cited by
- Preprint: arXiv:2204.11717 (arXiv)