ePS data: Photoionization calculations archive

Photoionization calculation results with ePolyScat and ePSproc - data and processed results, Jupyter notebooks and HTML.

Intro:

• About ePSdata
  • Overview
  • Demos
  • Workflow
  • Citation & acknowledgements
  • Motivation
  • Notes
• Methods
  • Formalism
• Citation
  • Dataset
  • Computational tools
  • Acknowledgements

ABCO

• ePSproc: ABCO wavefn run, HOMO ioinzation (A1)
• ePSproc: ABCO HOMO-1 (orb 30) ioinzation (E) 1-50eV
• ePSproc: ABCO HOMO (orb 31) ioinzation (A1) 1-50eV

C2H4_1.0-100.0eV

• ePSproc: Ethylene (C2H4), orb 1 ionization (Ag), wavefn run, 1.0:2.5:100.0
• ePSproc: Ethylene (C2H4), orb 2 ionization (B1u), wavefn run, 1.0:2.5:100.0
• ePSproc: Ethylene (C2H4), orb 3 ionization (Ag), wavefn run, 1.0:2.5:100.0
• ePSproc: Ethylene (C2H4), orb 4 ionization (B1u), wavefn run, 1.0:2.5:100.0
• ePSproc: Ethylene (C2H4), orb 6 (HOMO-2) ionization (Ag), wavefn run, 1.0:2.5:100.0
• ePSproc: Ethylene (C2H4), orb 7 (HOMO-1) ionization (B3g), wavefn run, 1.0:2.5:100.0
• ePSproc: Ethylene (C2H4), orb 8 (HOMO) ionization (B3u), wavefn run, 1.0:2.5:100.0

CH3I_1-60eV

• ePSproc: CH3I wavefn test run, orb 10 ioinzation (Iodine 3d, A1), 1 - 60 eV
• ePSproc: CH3I wavefn test run, orb 11 ioinzation (Iodine 3d, E), 1 - 60 eV
• ePSproc: CH3I wavefn test run, orb 13 ioinzation (Iodine 3d, E xy), 1 - 60 eV
• ePSproc: CH3I wavefn run, orb 20 ionization (Iodine 4d, A1), 1 - 60 eV
• ePSproc: CH3I wavefn test run, orb 21 ioinzation (Iodine 4d, E), 1 - 60 eV
• ePSproc: CH3I wavefn test run, orb 23 ioinzation (Iodine 4d, E), 1 - 60 eV
• ePSproc: CH3I wavefn test run, orb 29 ioinzation (sigma bonding, A1), 1 - 60 eV
• ePSproc: CH3I wavefn test run, orb 30 ioinzation (pi anti-bonding), 1 - 60 eV

DABCO

• ePSproc: DABCO wavefn run, HOMO ionization (orb 31 A1P), 0.05 - 5.01eV high res
• ePSproc: DABCO, HOMO ioinzation (orb 31 A1P), 0.5 - 10.5eV
• ePSproc: DABCO, HOMO-1 ionization (orb 30, A2PP), 1 - 50eV
• ePSproc: DABCO, HOMO ionization (orb 31, A1P), 1 - 50eV

XeF2

• ePSproc: xef2 wavefn run, orb 12 ioinzation (Iodine 3d, A1G/SG), 1-60eV
• ePSproc: xef2 wavefn run, orb 13 ioinzation (Iodine 3d, E1G/PG), 1-60eV
• ePSproc: xef2 wavefn run, orb 15 ioinzation (Iodine 3d, E2G/DG), 1-60eV
• ePSproc: xef2 wavefn test run, orb 21 ioinzation (Iodine 4d, A1G/SG), 1-60eV
• ePSproc: xef2 wavefn test run, orb 22 ioinzation (Iodine 4d, E1G/PG), 1-60eV
• ePSproc: xef2 wavefn test run, orb 24 ioinzation (Iodine 4d, E2G/DG), 1-60eV

XeF2-preliminary

• XeF2 (4d sigma, orb21 A1G/SG), 1-350eV Preliminary
• XeF2 (4d pi, orb22-23 E1G/PG), 1-350eV Preliminary
• XeF2 (4d delta, orb24-25, E2G/DG), 1-350eV Preliminary
• XeF2 1 - 300eV Multi-orb processing

aniline

• ePSproc: Aniline Orb 23 (B1) ionization
• ePSproc: Aniline Orb 24 (A2) ionization
• ePSproc: Aniline Orb 33 (A2) ionization

naphthalene

• ePSproc: Naphthalene HOMO Orb 34 (Au) ionization, 1-10eV
• ePSproc: Naphthalene S1 component Orb 33 > 45 (B3u) ionization
• ePSproc: Naphthalene HOMO Orb 34 (Au) ionization, 1.0 - 30.1 eV
• ePSproc: Naphthalene S1 component Orb 34 > 42 (B3u) ionization, 1.0 - 30.1 eV
• ePSproc: Naphthalene S2 component Orb 34 > 45 (B2u) ionization, 1.0 - 30.1 eV

Indices and tables

• Index

• Module Index

• Search Page