{
"file": "/mnt/Store/epsmanTests/DABCO/DABCO_0.01-5.01eV_orb31_A1P.ipynb",
"doi": "10.5281/zenodo.3629715",
"title": "DABCO wavefn run, HOMO ionization (orb 31 A1P), 0.05 - 5.01eV high res",
"jobInfo": [
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"***Reading notebook: /mnt/Store/epsmanTests/DABCO/DABCO_0.01-5.01eV_orb31_A1P.ipynb",
" ePS DABCO, batch DABCO_0.01-5.01eV, orbital orb31_A1P",
" DABCO wavefn run, HOMO ioinzation (A1P), D3h symmetry, 0.5:1:10.5, sph grid",
" E=0.01:0.1:5.01 (51 points)",
" Sat May 6 16:51:02 EDT 2017",
"",
"Electronic structure input: '/media/hockettp/StoreM/ePolyScat_stuff/DABCO/electronic_structure/DABCO_Jmol_E_cc-pVDZ_D3h_manual-third_c.molden'"
],
"E": [
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"0.1",
"5.01",
"51"
],
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"jRoot": "0.01-5.01eV.*orb31_A1P",
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"jRoot: 0.01-5.01eV.*orb31_A1P",
"rePat: .*0.01-5.01eV.*orb31_A1P.*$(?
*Web version*: https://phockett.github.io/ePSdata/DABCO/DABCO_0.01-5.01eV_orb31_A1P.html
For more details of the calculations, see readme.txt, or: ",
"doi": "",
"keywords": [
"Data",
"Photoionization",
"Scattering calculation"
],
"license": "CC-BY-4.0",
"prereserve_doi": {
"doi": "10.5281/zenodo.3629715",
"recid": 3629715
},
"publication_date": "2020-01-28",
"title": "ePSproc: DABCO wavefn run, HOMO ioinzation (orb 31 A1P), 0.5 - 10.5eV",
"upload_type": "dataset"
},
"modified": "2020-01-28T17:43:14.029212+00:00",
"owner": 85765,
"record_id": 3629715,
"state": "unsubmitted",
"submitted": false,
"title": "ePSproc: DABCO wavefn run, HOMO ioinzation (orb 31 A1P), 0.5 - 10.5eV"
},
"archFileCheck": true,
"archFilesOK": true,
"repoFiles": [
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"/mnt/Store/epsmanTests/DABCO/DABCO_0.01-5.01eV_orb31_A1P.md",
"/mnt/Store/epsmanTests/DABCO/DABCO_0.01-5.01eV_orb31_A1P.json",
"/mnt/Store/epsmanTests/DABCO/pkg/DABCO_0.01-5.01eV_orb31_A1P.zip"
]
}