
# ePSdata dataset

See [about ePSdata](https://phockett.github.io/ePSdata/about.html) for details.

[![DOI](https://zenodo.org/badge/doi/10.5281/zenodo.3676893.svg)](http://dx.doi.org/10.5281/zenodo.3676893)  [![Creative Commons Attribution-NonCommercial-ShareAlike 4.0 (CC BY-NC-SA 4.0)](https://i.creativecommons.org/l/by-nc-sa/4.0/88x31.png)](https://creativecommons.org/licenses/by-nc-sa/4.0/)

# ePSproc: xef2 wavefn run, orb 12 ioinzation (Iodine 3d, A1G/SG), 1-60eV

- *electronic structure input*: xef2_SPKrATZP_rel_geom_v2.molden
- *ePS output file*: xef2_1.0-60.1eV_orb12_A1G.inp.out
- *Web version*: https://phockett.github.io/ePSdata/xef2_1.0-60.1eV/xef2_1.0-60.1eV_orb12_A1G.html
- Dataset: https://zenodo.org/record/3676893
- DOI (dataset): [10.5281/zenodo.3676893](http://dx.doi.org/10.5281/zenodo.3676893)
- Licensed under [Creative Commons Attribution-NonCommercial-ShareAlike 4.0 (CC BY-NC-SA 4.0)](https://creativecommons.org/licenses/by-nc-sa/4.0/)
- [Citation details](#Cite-this-dataset)

## Job details

-  ePS xef2, batch xef2_1.0-60.1eV, orbital orb12_A1G
-  xef2 wavefn run on AntonJr, orb 12 ioinzation (Iodine 3d, A1G/SG), sph/ grid
-  E=1.0:2.5:60.1 (24 points)
-  Tue Feb 12 19:42:57 EST 2019


## Cite this dataset

Hockett, Paul (2019). *ePSproc: xef2 wavefn run, orb 12 ioinzation (Iodine 3d, A1G/SG), 1-60eV*. Dataset on Zenodo. DOI: 10.5281/zenodo.3676893. URL: https://phockett.github.io/ePSdata/xef2_1.0-60.1eV/xef2_1.0-60.1eV_orb12_A1G.html

*Bibtex*:
```bibtex
@data{xef2 wavefn run, orb 12 ioinzation (Iodine 3d, A1G/SG), 1-60eV,
    title = {ePSproc: xef2 wavefn run, orb 12 ioinzation (Iodine 3d, A1G/SG), 1-60eV}
    author = {Hockett, Paul},
    doi = {10.5281/zenodo.3676893},
    publisher = {Zenodo},
    year = {2019},
    url = {https://phockett.github.io/ePSdata/xef2_1.0-60.1eV/xef2_1.0-60.1eV_orb12_A1G.html}
  }
```

See [citation notes on ePSdata](https://phockett.github.io/ePSdata/cite.html) for further details.

[![DOI](https://zenodo.org/badge/doi/10.5281/zenodo.3676893.svg)](http://dx.doi.org/10.5281/zenodo.3676893)  [![Creative Commons Attribution-NonCommercial-ShareAlike 4.0 (CC BY-NC-SA 4.0)](https://i.creativecommons.org/l/by-nc-sa/4.0/88x31.png)](https://creativecommons.org/licenses/by-nc-sa/4.0/)



    