
# ePSdata dataset

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

[![DOI](https://zenodo.org/badge/doi/10.5281/zenodo.3706977.svg)](http://dx.doi.org/10.5281/zenodo.3706977)  [![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: Ethylene (C2H4), orb 7 (HOMO-1) ionization (B3g), wavefn run, 1.0:2.5:100.0

- *electronic structure input*: ethylene_geom_cc-pVDZ_D2h.molden
- *ePS output file*: C2H4_1.0-100.0eV_orb7_B3g.inp.out
- *Web version*: https://phockett.github.io/ePSdata/C2H4_1.0-100.0eV/C2H4_1.0-100.0eV_orb7_B3g.html
- Dataset: https://zenodo.org/record/3706977
- DOI (dataset): [10.5281/zenodo.3706977](http://dx.doi.org/10.5281/zenodo.3706977)
- 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 ethylene, batch C2H4_1.0-100.0eV, orbital orb7_B3g
-  Ethylene, HOMO-1 ioinzation (B3g), wavefn run, 0.5:1:10.5, sph grid
-  E=1.0:2.5:100.0 (40 points)
-  Fri Feb 16 14:51:09 EST 2018


## Cite this dataset

Hockett, Paul (2018). *ePSproc: Ethylene (C2H4), orb 7 (HOMO-1) ionization (B3g), wavefn run, 1.0:2.5:100.0*. Dataset on Zenodo. DOI: 10.5281/zenodo.3706977. URL: https://phockett.github.io/ePSdata/C2H4_1.0-100.0eV/C2H4_1.0-100.0eV_orb7_B3g.html

*Bibtex*:
```bibtex
@data{Ethylene (C2H4), orb 7 (HOMO-1) ionization (B3g), wavefn run, 1.0:2.5:100.0,
    title = {ePSproc: Ethylene (C2H4), orb 7 (HOMO-1) ionization (B3g), wavefn run, 1.0:2.5:100.0}
    author = {Hockett, Paul},
    doi = {10.5281/zenodo.3706977},
    publisher = {Zenodo},
    year = {2018},
    url = {https://phockett.github.io/ePSdata/C2H4_1.0-100.0eV/C2H4_1.0-100.0eV_orb7_B3g.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.3706977.svg)](http://dx.doi.org/10.5281/zenodo.3706977)  [![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/)



    