Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range (ICPSR doi:10.26165/JUELICH-DATA/NHQKSJ)

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Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range

doi:10.26165/JUELICH-DATA/NHQKSJ

Jülich DATA

2025-04-03

1

Anja Haags; Dominik Brandstetter; Xiaosheng Yang; Larissa Egger; Hans Kirschner; Alexander Gottwald; Mathias Richter; Georg Koller; François C. Bocquet; Christian Wagner; Michael G. Ramsey; Serguei Soubatch; Peter Puschnig; F. Stefan Tautz, 2025, "Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range", https://doi.org/10.26165/JUELICH-DATA/NHQKSJ, Jülich DATA, V1

Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range

doi:10.26165/JUELICH-DATA/NHQKSJ

Anja Haags (Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany)

Dominik Brandstetter (Institute of Physics, NAWI Graz, University of Graz, 8010 Graz, Austria)

Xiaosheng Yang (Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany)

Larissa Egger (Institute of Physics, NAWI Graz, University of Graz, 8010 Graz, Austria)

Hans Kirschner (Physikalisch-Technische Bundesanstalt (PTB), 10587 Berlin, Germany)

Alexander Gottwald (Physikalisch-Technische Bundesanstalt (PTB), 10587 Berlin, Germany)

Mathias Richter (Physikalisch-Technische Bundesanstalt (PTB), 10587 Berlin, Germany)

Georg Koller (Institute of Physics, NAWI Graz, University of Graz, 8010 Graz, Austria)

François C. Bocquet (Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany)

Christian Wagner (Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany)

Michael G. Ramsey (Institute of Physics, NAWI Graz, University of Graz, 8010 Graz, Austria)

Serguei Soubatch (Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany)

Peter Puschnig (Institute of Physics, NAWI Graz, University of Graz, 8010 Graz, Austria)

F. Stefan Tautz (Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany)

I3731

Po 2226/2-1

223848855-SFB 1083

Ri 804/8-1

Synergy Grant Orbital Cinema (101071259)

ERC-StG 757634 CM3

Jülich DATA

Subach, Sergey

Subach, Sergey

2025-03-13

Chemistry, Physics

We provide here the raw data used to produce Figures and Tables in <br> <i> Anja Haags, Dominik Brandstetter, Xiaosheng Yang, Larissa Egger, Hans Kirschner, Alexander Gottwald, Mathias Richter, Georg Koller, Francois C. Bocquet, Christian Wagner, Michael G. Ramsey, Serguei Soubatch, Peter Puschnig, and F. Stefan Tautz, </i><br><b> "Tomographic identification of all molecular orbitals in a wide binding-energy range" </b><br> Physical Review B <b>111</b>, 165402 (2025), DOI: 10.1103/PhysRevB.111.165402 <br><br>

<i> Anja Haags, Dominik Brandstetter, Xiaosheng Yang, Larissa Egger, Hans Kirschner, Alexander Gottwald, Mathias Richter, Georg Koller, Francois C. Bocquet, Christian Wagner, Michael G. Ramsey, Serguei Soubatch, Peter Puschnig, and F. Stefan Tautz, </i><br><b> "Tomographic identification of all molecular orbitals in a wide binding-energy range" </b><br> Physical Review B <b>111</b>, 165402 (2025), DOI: 10.1103/PhysRevB.111.165402

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bisanthene_Cu110_57eV_fullstack.hdf5

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Experimental data I(Ekin, kx, ky) combined from raw data cubes sets 1, 2, 3, 4, 5, and 6 and used to produce Figures 6, 7, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, and 24 and Tables III and IV. The data can be visualized and processed using the kMap.py program available from https://github.com/brands-d/kMap

application/x-hdf5

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cube-files_B3LYP.zip

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ZIP archive contains cube files of 15 pi and 27 sigma orbitals of the isolated bisanthene molecule calculated using B3LYP functional by NWChem quantum chemistry package. They are used to produce Tables I and II.

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cube-files_HSE.zip

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ZIP archive contains cube files of 15 pi and 27 sigma orbitals of the isolated bisanthene molecule calculated using HSE functional by NWChem quantum chemistry package. They are used to produce Figures 4 and 10 and Tables I and II.

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cube-files_PBE0.zip

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ZIP archive contains cube files of 15 pi and 27 sigma orbitals of the isolated bisanthene molecule calculated using PBE0 functional by NWChem quantum chemistry package. They are used to produce Tables I and II.

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cube-files_PBE.zip

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ZIP archive contains cube files of 15 pi and 27 sigma orbitals of the isolated bisanthene molecule calculated using PBE functional by NWChem quantum chemistry package. They are used to produce Figures 2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, and 24 and Tables I and II.

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graphene_HSE_hnu57eV_dE0.08.hdf5

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The electronic structure of a free-standing graphene calculated using HSE functional. The data set is used to produce Figures 7, 19, 20, 21, 22, 23, and 24. The data can be visualized using the program kMap.py available from https://github.com/brands-d/kMap

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pi(0,0)_35eV_allorbitals.txt

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Figure 13 o: Weighted intensity vs Kinetic energy

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pi(0,0)_35eV_bandmap.txt

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Figure 13 o: Weighted intensity vs Kinetic energy

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pi(0,0)_57eV_allorbitals.txt

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Figure 13 o: Weighted intensity vs Kinetic energy

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pi(0,0)_57eV_singleorbital.txt

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Figure 13 o: Weighted intensity vs Kinetic energy

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pi(0,1)_35eV_allorbitals.txt

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Figure 13 n: Weighted intensity vs Kinetic energy

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pi(0,1)_35eV_bandmap.txt

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Figure 13 n: Weighted intensity vs Kinetic energy

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pi(0,1)_57eV_allorbitals.txt

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Figure 13 n: Weighted intensity vs Kinetic energy

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pi(0,1)_57eV_singleorbital.txt

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Figure 13 n: Weighted intensity vs Kinetic energy

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pi(0,2)_35eV_allorbitals.txt

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Figure 13 l: Weighted intensity vs Kinetic energy

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pi(0,2)_35eV_bandmap.txt

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Figure 13 l: Weighted intensity vs Kinetic energy

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pi(0,2)_57eV_allorbitals.txt

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Figure 13 l: Weighted intensity vs Kinetic energy

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pi(0,2)_57eV_singleorbital.txt

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Figure 13 l: Weighted intensity vs Kinetic energy

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pi(0,3)_35eV_allorbitals.txt

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Figure 12 g: Weighted intensity vs Kinetic energy

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pi(0,3)_57eV_allorbitals.txt

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Figure 12 g: Weighted intensity vs Kinetic energy

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pi(0,3)_57eV_singleorbital.txt

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Figure 12 g: Weighted intensity vs Kinetic energy

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pi(1,0)_35eV_allorbitals.txt

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Figure 13 m: Weighted intensity vs Kinetic energy

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pi(1,0)_35eV_bandmap.txt

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Figure 13 m: Weighted intensity vs Kinetic energy

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pi(1,0)_57eV_allorbital.txt

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Figure 13 m: Weighted intensity vs Kinetic energy

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pi(1,0)_57eV_singleorbital.txt

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Figure 13 m: Weighted intensity vs Kinetic energy

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pi(1,1)_35eV_multiorbital.txt

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Figure 12 j: Weighted intensity vs Kinetic energy

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pi(1,1)_57eV_multiorbital.txt

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Figure 12 j: Weighted intensity vs Kinetic energy

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pi(1,1)_57eV_singleorbital.txt

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Figure 12 j: Weighted intensity vs Kinetic energy

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pi(1,2)_35eV_allorbitals.txt

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Figure 12 h: Weighted intensity vs Kinetic energy

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pi(1,2)_57eV_allorbitals.txt

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Figure 12 h: Weighted intensity vs Kinetic energy

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pi(1,2)_57eV_singleorbital.txt

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Figure 12 h: Weighted intensity vs Kinetic energy

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pi(1,3)_35eV_multiorbital.txt

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Figure 11 c: Weighted intensity vs Kinetic energy

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pi(2,0)_35eV_allorbitals.txt

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Figure 13 k: Weighted intensity vs Kinetic energy

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pi(2,0)_35eV_bandmap.txt

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Figure 13 k: Weighted intensity vs Kinetic energy

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pi(2,0)_57eV_allorbitals.txt

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Figure 13 k: Weighted intensity vs Kinetic energy

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pi(2,0)_57eV_singleorbital.txt

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Figure 13 k: Weighted intensity vs Kinetic energy

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pi(2,1)_35eV_multiorbital.txt

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Figure 12 i: Weighted intensity vs Kinetic energy

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pi(2,1)_57eV_multiorbital.txt

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Figure 12 i: Weighted intensity vs Kinetic energy

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pi(2,1)_57eV_singleorbital.txt

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Figure 12 i: Weighted intensity vs Kinetic energy

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pi(2,2)_35eV_multiorbital.txt

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Figure 11 d: Weighted intensity vs Kinetic energy

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pi(2,3)_35eV_multiorbital.txt

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Figure 11 b: Weighted intensity vs Kinetic energy

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pi(3,0)_35eV_allorbitals.txt

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Figure 12 f: Weighted intensity vs Kinetic energy

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pi(3,0)_57eV_allorbitals.txt

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Figure 12 f: Weighted intensity vs Kinetic energy

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pi(3,0)_57eV_singleorbital.txt

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Figure 12 f: Weighted intensity vs Kinetic energy

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pi(3,1)_35eV_allorbitals.txt

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Figure 12 e: Weighted intensity vs Kinetic energy

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pi(3,1)_57eV_allorbitals.txt

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Figure 12 e: Weighted intensity vs Kinetic energy

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pi(3,1)_57eV_singleorbital.txt

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Figure 12 e: Weighted intensity vs Kinetic energy

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pi(4,0)_35eV_multiorbital.txt

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Figure 11 a: Weighted intensity vs Kinetic energy

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set10_11722_bisanthene_Cu110_35eV.txt

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(set 10) Experimental raw data cube measured at 35 eV photon energy. Data used for Figures 10, 11, 12, 13, 19, and 20 and Table III.

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set11_11720_bisanthene_Cu110_35eV.txt

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(set 11) Experimental raw data cube measured at 35 eV photon energy. Data used for Figures 10, 11, 12, 13, 19, and 20 and Table III.

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set1_15116_bisanthene_Cu110_57eV.txt

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(set 1) Experimental raw data cube measured at 57 eV photon energy. Data used for Figures 6, 7, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, and 24 and Tables III and IV.

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set12_11739_bisanthene_Cu110_35eV.txt

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(set 12) Experimental raw data cube measured at 35 eV photon energy. Data used for Figures 10, 11, 12, 13, 19, and 20 and Table III.

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set13_11729_bisanthene_Cu110_35eV.txt

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(set 13) Experimental raw data cube measured at 35 eV photon energy. Data used for Figures 10, 11, 12, 13, 19, and 20 and Table III.

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set14_11723_bisanthene_Cu110_35eV.txt

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(set 14) Experimental raw data cube measured at 35 eV photon energy. Data used for Figures 10, 11, 12, 13, 19, and 20 and Table III.

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set15_11725_bisanthene_Cu110_35eV.txt

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(set 15) Experimental raw data cube measured at 35 eV photon energy. Data used for Figures 10, 11, 12, 13, 19, and 20 and Table III.

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set16_11726_bisanthene_Cu110_35eV.txt

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(set 16) Experimental raw data cube measured at 35 eV photon energy. Data used for Figures 10, 11, 12, 13, 19, and 20 and Table III.

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set17_11727_bisanthene_Cu110_35eV.txt

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(set 17) Experimental raw data cube measured at 35 eV photon energy. Data used for Figures 10, 11, 12, 13, 19, and 20 and Table III.

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set2_15114_bisanthene_Cu110_57eV.txt

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(set 2) Experimental raw data cube measured at 57 eV photon energy. Data used for Figures 6, 7, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, and 24 and Tables III and IV.

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set3_15118_bisanthene_Cu110_57eV.txt

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(set 3) Experimental raw data cube measured at 57 eV photon energy. Data used for Figures 6, 7, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, and 24 and Tables III and IV.

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set4_15119_bisanthene_Cu110_57eV.txt

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(set 4) Experimental raw data cube measured at 57 eV photon energy. Data used for Figures 6, 7, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, and 24 and Tables III and IV.

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set5_15120_bisanthene_Cu110_57eV.txt

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(set 5) Experimental raw data cube measured at 57 eV photon energy. Data used for Figures 6, 7, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, and 24 and Tables III and IV.

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set6_15121_bisanthene_Cu110_57eV.txt

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(set 6) Experimental raw data cube measured at 57 eV photon energy. Data used for Figures 6, 7, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, and 24 and Tables III and IV.

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set7_11716_bisanthene_Cu110_35eV.txt

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(set 7) Experimental raw data cube measured at 35 eV photon energy. Data used for Figures 10, 11, 12, 13, 19, and 20 and Table III.

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set8_11715_bisanthene_Cu110_35eV.txt

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(set 8) Experimental raw data cube measured at 35 eV photon energy. Data used for Figures 10, 11, 12, 13, 19, and 20 and Table III.

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set9_11714_bisanthene_Cu110_35eV.txt

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(set 9) Experimental raw data cube measured at 35 eV photon energy. Data used for Figures 10, 11, 12, 13, 19, and 20 and Table III.

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set_band-map_11717-bisanthene_Cu110-21Ke-31Ke.txt

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(set band map) Experimental raw data set measured at 35 eV photon energy. Data used for Figures 5, 10, 13, 19, and 20 and Tables III.

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set_band-map_11719-bisanthene_Cu110-18Ke-31Ke.txt

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(set band map) Experimental raw data set measured at 35 eV photon energy. Data used for Figures 5, 10, 13, 19, and 20 and Tables III.

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set_band-map_11731-bisanthene_Cu110-27Ke-41Ke.txt

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(set band map) Experimental raw data set measured at 45 eV photon energy. Data used for Figure 5 and 10 and Tables III.

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set_band-map_11733-bisanthene_Cu110-27Ke-41Ke.txt

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(set band map) Experimental raw data set measured at 45 eV photon energy. Data used for Figure 5 and 10 and Tables III.

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set_band-map_15088-bisanthene_Cu110-37Ke-54Ke.txt

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(set band map) Experimental raw data set measured at 57 eV photon energy. Data used for Figure 5 and Tables III.

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set_band-map_15110-bisanthene_Cu110-37Ke-54Ke.txt

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(set band map) Experimental raw data set measured at 57 eV photon energy. Data used for Figure 5 and Tables III.

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sigma(0,5)_all_pi_and_sigma_orbitals.txt

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Figure 18 ss: Weighted intensity vs Kinetic energy

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sigma(0,5)_all_sigma_orbitals.txt

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Figure 18 ss: Weighted intensity vs Kinetic energy

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sigma(0,5)_MLA.txt

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Figure 18 ss: Weighted intensity vs Kinetic energy

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sigma(0,5)_MonteCarlo.txt

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Figure 18 ss: Weighted intensity vs Kinetic energy

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sigma(0,5)_single_orbital.txt

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Figure 18 ss: Weighted intensity vs Kinetic energy

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sigma(0,6)_all_pi_and_sigma_orbitals.txt

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Figure 16 q: Weighted intensity vs Kinetic energy

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sigma(0,6)_all_sigma_orbitals.txt

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Figure 16 q: Weighted intensity vs Kinetic energy

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sigma(0,6)_MLA.txt

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Figure 16 q: Weighted intensity vs Kinetic energy

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sigma(0,6)_MonteCarlo.txt

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Figure 16 q: Weighted intensity vs Kinetic energy

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sigma(0,6)_single_orbital.txt

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Figure 16 q: Weighted intensity vs Kinetic energy

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sigma(0,7)_all_pi_and_sigma_orbitals.txt

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Figure 15 k: Weighted intensity vs Kinetic energy

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sigma(0,7)_all_sigma_orbitals.txt

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Figure 15 k: Weighted intensity vs Kinetic energy

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sigma(0,7)_MLA.txt

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Figure 15 k: Weighted intensity vs Kinetic energy

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sigma(0,7)_MonteCarlo.txt

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Figure 15 k: Weighted intensity vs Kinetic energy

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sigma(0,7)_single_orbital.txt

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Figure 15 k: Weighted intensity vs Kinetic energy

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sigma(0,8)_all_pi_and_sigma_orbitals.txt

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Figure 14 a: Weighted intensity vs Kinetic energy

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sigma(0,8)_all_sigma_orbitals.txt

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Figure 14 a: Weighted intensity vs Kinetic energy

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sigma(0,8)_MLA.txt

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Figure 14 a: Weighted intensity vs Kinetic energy

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sigma(0,8)_MonteCarlo.txt

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Figure 14 a: Weighted intensity vs Kinetic energy

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sigma(0,8)_single_orbital.txt

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Figure 14 a: Weighted intensity vs Kinetic energy

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sigma(1,5)_all_pi_and_sigma_orbitals.txt

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Figure 17 x: Weighted intensity vs Kinetic energy

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sigma(1,5)_all_sigma_orbitals.txt

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Figure 17 x: Weighted intensity vs Kinetic energy

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sigma(1,5)_MLA.txt

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Figure 17 x: Weighted intensity vs Kinetic energy

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sigma(1,5)_MonteCarlo.txt

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Figure 17 x: Weighted intensity vs Kinetic energy

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sigma(1,5)_single_orbital.txt

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Figure 17 x: Weighted intensity vs Kinetic energy

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sigma(1,7)_all_pi_and_sigma_orbitals.txt

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Figure 14 e: Weighted intensity vs Kinetic energy

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sigma(1,7)_all_sigma_orbitals.txt

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Figure 14 e: Weighted intensity vs Kinetic energy

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sigma(1,7)_MLA.txt

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Figure 14 e: Weighted intensity vs Kinetic energy

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sigma(1,7)_MonteCarlo.txt

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Figure 14 e: Weighted intensity vs Kinetic energy

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sigma(1,7)_single_orbital.txt

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Figure 14 e: Weighted intensity vs Kinetic energy

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sigma(1,8)_all_pi_and_sigma_orbitals.txt

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Figure 15 j: Weighted intensity vs Kinetic energy

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sigma(1,8)_all_sigma_orbitals.txt

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Figure 15 j: Weighted intensity vs Kinetic energy

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sigma(1,8)_MLA.txt

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Figure 15 j: Weighted intensity vs Kinetic energy

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sigma(1,8)_MonteCarlo.txt

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Figure 15 j: Weighted intensity vs Kinetic energy

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sigma(1,8)_single_orbital.txt

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Figure 15 j: Weighted intensity vs Kinetic energy

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sigma(2,4)_all_pi_and_sigma_orbitals.txt

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Figure 17 w: Weighted intensity vs Kinetic energy

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sigma(2,4)_all_sigma_orbitals.txt

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Figure 17 w: Weighted intensity vs Kinetic energy

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sigma(2,4)_MLA.txt

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Figure 17 w: Weighted intensity vs Kinetic energy

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sigma(2,4)_MonteCarlo.txt

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Figure 17 w: Weighted intensity vs Kinetic energy

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sigma(2,4)_single_orbital.txt

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Figure 17 w: Weighted intensity vs Kinetic energy

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sigma(2,5)_all_pi_and_sigma_orbitals.txt

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Figure 17 s: Weighted intensity vs Kinetic energy

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sigma(2,5)_all_sigma_orbitals.txt

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Figure 17 s: Weighted intensity vs Kinetic energy

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sigma(2,5)_MLA.txt

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Figure 17 s: Weighted intensity vs Kinetic energy

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sigma(2,5)_MonteCarlo.txt

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Figure 17 s: Weighted intensity vs Kinetic energy

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sigma(2,5)_single_orbital.txt

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Figure 17 s: Weighted intensity vs Kinetic energy

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sigma(2,7)_all_pi_and_sigma_orbitals.txt

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Figure 15 l: Weighted intensity vs Kinetic energy

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sigma(2,7)_all_sigma_orbitals.txt

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Figure 15 l: Weighted intensity vs Kinetic energy

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sigma(2,7)_MLA.txt

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Figure 15 l: Weighted intensity vs Kinetic energy

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sigma(2,7)_MonteCarlo.txt

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Figure 15 l: Weighted intensity vs Kinetic energy

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sigma(2,7)_single_orbital.txt

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Figure 15 l: Weighted intensity vs Kinetic energy

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sigma(3,0)_all_pi_and_sigma_orbitals.txt

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Figure 18 z: Weighted intensity vs Kinetic energy

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sigma(3,0)_all_sigma_orbitals.txt

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Figure 18 z: Weighted intensity vs Kinetic energy

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sigma(3,0)_MLA.txt

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Figure 18 z: Weighted intensity vs Kinetic energy

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sigma(3,0)_MonteCarlo.txt

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Figure 18 z: Weighted intensity vs Kinetic energy

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sigma(3,0)_single_orbital.txt

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Figure 18 z: Weighted intensity vs Kinetic energy

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sigma(3,4)_all_pi_and_sigma_orbitals.txt

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Figure 16 r: Weighted intensity vs Kinetic energy

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sigma(3,4)_all_sigma_orbitals.txt

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Figure 16 r: Weighted intensity vs Kinetic energy

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sigma(3,4)_MLA.txt

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Figure 16 r: Weighted intensity vs Kinetic energy

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sigma(3,4)_MonteCarlo.txt

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Figure 16 r: Weighted intensity vs Kinetic energy

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sigma(3,4)_single_orbital.txt

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Figure 16 r: Weighted intensity vs Kinetic energy

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sigma(3,5)_all_pi_and_sigma_orbitals.txt

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Figure 16 o: Weighted intensity vs Kinetic energy

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sigma(3,5)_all_sigma_orbitals.txt

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Figure 16 o: Weighted intensity vs Kinetic energy

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sigma(3,5)_MLA.txt

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Figure 16 o: Weighted intensity vs Kinetic energy

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sigma(3,5)_MonteCarlo.txt

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Figure 16 o: Weighted intensity vs Kinetic energy

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sigma(3,5)_single_orbital.txt

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Figure 16 o: Weighted intensity vs Kinetic energy

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sigma(4,3)_all_pi_and_sigma_orbitals.txt

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Figure 18 y: Weighted intensity vs Kinetic energy

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sigma(4,3)_all_sigma_orbitals.txt

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Figure 18 y: Weighted intensity vs Kinetic energy

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sigma(4,3)_MLA.txt

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Figure 18 y: Weighted intensity vs Kinetic energy

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sigma(4,3)_MonteCarlo.txt

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Figure 18 y: Weighted intensity vs Kinetic energy

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sigma(4,3)_single_orbital.txt

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Figure 18 y: Weighted intensity vs Kinetic energy

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sigma(4,4)_all_pi_and_sigma_orbitals.txt

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Figure 16 n: Weighted intensity vs Kinetic energy

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sigma(4,4)_all_sigma_orbitals.txt

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Figure 16 n: Weighted intensity vs Kinetic energy

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sigma(4,4)_MLA.txt

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Figure 16 n: Weighted intensity vs Kinetic energy

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sigma(4,4)_MonteCarlo.txt

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Figure 16 n: Weighted intensity vs Kinetic energy

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sigma(4,4)_single_orbital.txt

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Figure 16 n: Weighted intensity vs Kinetic energy

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sigma(4,6)_all_pi_and_sigma_orbitals.txt

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Figure 15 g: Weighted intensity vs Kinetic energy

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sigma(4,6)_all_sigma_orbitals.txt

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Figure 15 g: Weighted intensity vs Kinetic energy

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sigma(4,6)_MLA.txt

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Figure 15 g: Weighted intensity vs Kinetic energy

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sigma(4,6)_MonteCarlo.txt

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Figure 15 g: Weighted intensity vs Kinetic energy

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sigma(4,6)_single_orbital.txt

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Figure 15 g: Weighted intensity vs Kinetic energy

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sigma(4,7)_all_pi_and_sigma_orbitals.txt

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Figure 14 d: Weighted intensity vs Kinetic energy

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sigma(4,7)_all_sigma_orbitals.txt

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Figure 14 d: Weighted intensity vs Kinetic energy

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sigma(4,7)_MLA.txt

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Figure 14 d: Weighted intensity vs Kinetic energy

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sigma(4,7)_MonteCarlo.txt

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Figure 14 d: Weighted intensity vs Kinetic energy

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sigma(4,7)_single_orbital.txt

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Figure 14 d: Weighted intensity vs Kinetic energy

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sigma(5,2)_all_pi_and_sigma_orbitals.txt

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Figure 17 t: Weighted intensity vs Kinetic energy

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sigma(5,2)_all_sigma_orbitals.txt

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Figure 17 t: Weighted intensity vs Kinetic energy

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sigma(5,2)_MLA.txt

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Figure 17 t: Weighted intensity vs Kinetic energy

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sigma(5,2)_MonteCarlo.txt

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Figure 17 t: Weighted intensity vs Kinetic energy

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sigma(5,2)_single_orbital.txt

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Figure 17 t: Weighted intensity vs Kinetic energy

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sigma(5,3)_all_pi_and_sigma_orbitals.txt

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Figure 17 u: Weighted intensity vs Kinetic energy

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sigma(5,3)_all_sigma_orbitals.txt

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Figure 17 u: Weighted intensity vs Kinetic energy

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sigma(5,3)_MLA.txt

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Figure 17 u: Weighted intensity vs Kinetic energy

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sigma(5,3)_MonteCarlo.txt

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Figure 17 u: Weighted intensity vs Kinetic energy

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sigma(5,3)_single_orbital.txt

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Figure 17 u: Weighted intensity vs Kinetic energy

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sigma(5,6)_all_pi_and_sigma_orbitals.txt

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Figure 16 p: Weighted intensity vs Kinetic energy

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sigma(5,6)_all_sigma_orbitals.txt

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Figure 16 p: Weighted intensity vs Kinetic energy

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sigma(5,6)_MLA.txt

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Figure 16 p: Weighted intensity vs Kinetic energy

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sigma(5,6)_MonteCarlo.txt

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Figure 16 p: Weighted intensity vs Kinetic energy

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sigma(5,6)_single_orbital.txt

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Figure 16 p: Weighted intensity vs Kinetic energy

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sigma(6,0)_all_pi_and_sigma_orbitals.txt

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Figure 17 v: Weighted intensity vs Kinetic energy

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sigma(6,0)_all_sigma_orbitals.txt

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Figure 17 v: Weighted intensity vs Kinetic energy

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sigma(6,0)_MLA.txt

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Figure 17 v: Weighted intensity vs Kinetic energy

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sigma(6,0)_MonteCarlo.txt

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Figure 17 v: Weighted intensity vs Kinetic energy

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sigma(6,0)_single_orbital.txt

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Figure 17 v: Weighted intensity vs Kinetic energy

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sigma(6,1)_all_pi_and_sigma_orbitals.txt

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sigma(6,1)_all_sigma_orbitals.txt

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Figure 15 i: Weighted intensity vs Kinetic energy

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sigma(6,1)_MLA.txt

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Figure 15 i: Weighted intensity vs Kinetic energy

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sigma(6,1)_MonteCarlo.txt

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Figure 15 i: Weighted intensity vs Kinetic energy

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sigma(6,1)_single_orbital.txt

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Figure 15 i: Weighted intensity vs Kinetic energy

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sigma(6,2)_all_pi_and_sigma_orbitals.txt

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Figure 16 m: Weighted intensity vs Kinetic energy

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sigma(6,2)_all_sigma_orbitals.txt

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Figure 16 m: Weighted intensity vs Kinetic energy

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sigma(6,2)_MLA.txt

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Figure 16 m: Weighted intensity vs Kinetic energy

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sigma(6,2)_MonteCarlo.txt

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Figure 16 m: Weighted intensity vs Kinetic energy

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sigma(6,2)_single_orbital.txt

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Figure 16 m: Weighted intensity vs Kinetic energy

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sigma(7,0)_all_pi_and_sigma_orbitals.txt

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Figure 15 h: Weighted intensity vs Kinetic energy

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sigma(7,0)_all_sigma_orbitals.txt

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Figure 15 h: Weighted intensity vs Kinetic energy

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sigma(7,0)_MLA.txt

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Figure 15 h: Weighted intensity vs Kinetic energy

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sigma(7,0)_MonteCarlo.txt

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Figure 15 h: Weighted intensity vs Kinetic energy

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sigma(7,0)_single_orbital.txt

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Figure 15 h: Weighted intensity vs Kinetic energy

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sigma(7,1)_all_pi_and_sigma_orbitals.txt

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Figure 14 f: Weighted intensity vs Kinetic energy

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sigma(7,1)_all_sigma_orbitals.txt

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Figure 14 f: Weighted intensity vs Kinetic energy

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sigma(7,1)_MLA.txt

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Figure 14 f: Weighted intensity vs Kinetic energy

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sigma(7,1)_MonteCarlo.txt

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Figure 14 f: Weighted intensity vs Kinetic energy

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sigma(7,1)_single_orbital.txt

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Figure 14 f: Weighted intensity vs Kinetic energy

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sigma(7,2)_all_pi_and_sigma_orbitals.txt

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Figure 14 c: Weighted intensity vs Kinetic energy

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sigma(7,2)_all_sigma_orbitals.txt

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Figure 14 c: Weighted intensity vs Kinetic energy

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sigma(7,2)_MLA.txt

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Figure 14 c: Weighted intensity vs Kinetic energy

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sigma(7,2)_MonteCarlo.txt

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Figure 14 c: Weighted intensity vs Kinetic energy

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sigma(7,2)_single_orbital.txt

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Figure 14 c: Weighted intensity vs Kinetic energy

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sigma(7,3)_all_pi_and_sigma_orbitals.txt

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Figure 14 b: Weighted intensity vs Kinetic energy

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sigma(7,3)_all_sigma_orbitals.txt

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Figure 14 b: Weighted intensity vs Kinetic energy

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sigma(7,3)_MLA.txt

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Figure 14 b: Weighted intensity vs Kinetic energy

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sigma(7,3)_MonteCarlo.txt

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Figure 14 b: Weighted intensity vs Kinetic energy

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sigma(7,3)_single_orbital.txt

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Figure 14 b: Weighted intensity vs Kinetic energy

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