{
  "file": "/mnt/Store/epsmanTests/DABCO/DABCO_0.5-10.5eV_orb31_A1P.ipynb",
  "doi": "10.5281/zenodo.3629717",
  "title": "DABCO, HOMO ioinzation (orb 31 A1P), 0.5 - 10.5eV",
  "jobInfo": [
    "",
    "***Reading notebook: /mnt/Store/epsmanTests/DABCO/DABCO_0.5-10.5eV_orb31_A1P.ipynb",
    " ePS DABCO, batch DABCO_0.5-10.5eV, orbital orb31_A1P",
    " DABCO 1st attempt, HOMO ioinzation (A1P), D3h symmetry set correctly",
    " E=0.5:1:10.5 (11 points)",
    " Wed Apr  5 15:43:54 EDT 2017",
    "",
    "Electronic structure input: '/media/hockettp/StoreM/ePolyScat_stuff/DABCO/electronic_structure/DABCO_Jmol_E_cc-pVDZ_D3h_manual-third_c.molden'"
  ],
  "E": [
    "0.5",
    "1",
    "10.5",
    "11"
  ],
  "pkg": true,
  "jRoot": "0.5-10.5eV.*orb31_A1P",
  "pkgInfo": [
    "",
    "***Pkg dry run",
    "Arch: /mnt/Store/epsmanTests/DABCO/pkg/DABCO_0.5-10.5eV_orb31_A1P.zip",
    "jRoot: 0.5-10.5eV.*orb31_A1P",
    "rePat: .*0.5-10.5eV.*orb31_A1P.*$(?<!zip)(?<!z[0-9][0-9])(?<!ipynb)"
  ],
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  "jobText": "  [![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/)\n\n# ePSproc:  DABCO 1st attempt\n\n- *electronic structure input*: DABCO_Jmol_E_cc-pVDZ_D3h_manual-third_c.molden\n- *ePS output file*: DABCO_0.5-10.5eV_orb31_A1P.inp.out\n- *Web version*: https://phockett.github.io/ePSdata/DABCO/DABCO_0.5-10.5eV_orb31_A1P.html\n- Dataset: \n- DOI (dataset): [None](http://dx.doi.org/None)\n- Licensed under [Creative Commons Attribution-NonCommercial-ShareAlike 4.0 (CC BY-NC-SA 4.0)](https://creativecommons.org/licenses/by-nc-sa/4.0/)\n- [Citation details](#Cite-this-dataset)\n\n## Job details\n\n-  ePS DABCO, batch DABCO_0.5-10.5eV, orbital orb31_A1P\n-  DABCO 1st attempt, HOMO ioinzation (A1P), D3h symmetry set correctly\n-  E=0.5:1:10.5 (11 points)\n-  Wed Apr  5 15:43:54 EDT 2017",
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      "description": "DABCO, HOMO ioinzation (orb 31 A1P), 0.5 - 10.5eV - photoionization calculations with ePolyScat (ePS) + ePSproc.<br><br>*Web version*: <a href=\"https://phockett.github.io/ePSdata/DABCO/DABCO_0.5-10.5eV_orb31_A1P.html\">https://phockett.github.io/ePSdata/DABCO/DABCO_0.5-10.5eV_orb31_A1P.html</a><br><br>For more details of the calculations, see readme.txt, or: <ul><li><a href=\"https://phockett.github.io/ePSdata/about.html\">About ePSdata</a></li><li><a href=\"http://epsproc.readthedocs.io/en/latest/about.html\">About ePSproc</a></li><li><a href=\"http://www.chem.tamu.edu/rgroup/lucchese/ePolyScat.E3.manual/manual.html\">About ePS</a></li></ul>",
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        "Data",
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      "title": "ePSproc: DABCO, HOMO ioinzation (orb 31 A1P), 0.5 - 10.5eV",
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