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

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	bisanthene_Cu110_57eV_fullstack.hdf5 Experimental_data_57eV/ Hierarchical Data Format - 28.2 MB - Apr 3, 2025 - 2 Downloads SHA-256: dac57ac8877ca4aaab3fa20841bb6ffac05ea7f5cb84927c14d6ceb993e2df1d 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	Download
	cube-files_B3LYP.zip cube_files_of_the_isolated_molecules/ Unknown - 32.1 MB - Apr 3, 2025 - 0 Downloads SHA-256: d5069acb0b362bca18a0ba338782dbf922d1271f377ea0f7ade4ce116b2577fb 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.	Download
	cube-files_HSE.zip cube_files_of_the_isolated_molecules/ Unknown - 32.1 MB - Apr 3, 2025 - 0 Downloads SHA-256: 7209b3a168b21858ee7192b12a3e8c4023372c51b2b665279e5756a8574edab7 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.	Download
	cube-files_PBE.zip cube_files_of_the_isolated_molecules/ Unknown - 32.2 MB - Apr 3, 2025 - 0 Downloads SHA-256: b4ae5ee17b017c0e52fe474a0a3823438e124b82cb95e4920c9576c054cd1c4d 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.	Download
	cube-files_PBE0.zip cube_files_of_the_isolated_molecules/ Unknown - 32.1 MB - Apr 3, 2025 - 1 Download SHA-256: 46d8839deb404c276a657a4bee7e72128655574a96380a473c518e2a1cdd157b 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.	Download
	graphene_HSE_hnu57eV_dE0.08.hdf5 Theoretical_data_graphene/ Hierarchical Data Format - 163.5 MB - Apr 3, 2025 - 0 Downloads SHA-256: 10ec3ad62a8bd555790b3f96ecbb0ec2bfe63aaf901d7010052b38fe160a9fcb 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	Download
	pi(0,0)_35eV_allorbitals.txt Weighted_Intensity/ Plain Text - 1.2 KB - Apr 3, 2025 - 0 Downloads SHA-256: 5a9d0be3c24cba8f90bfacae2d537a2379a678712cea1cfc365483affcea854c Figure 13 o: Weighted intensity vs Kinetic energy	Download
	pi(0,0)_35eV_bandmap.txt Weighted_Intensity/ Plain Text - 3.9 KB - Apr 3, 2025 - 1 Download SHA-256: aa2079a15b6c608c06dbf1dc3a5e32fc22c20c48d6767dc16ff7c96fb7681eb2 Figure 13 o: Weighted intensity vs Kinetic energy	Download
	pi(0,0)_57eV_allorbitals.txt Weighted_Intensity/ Plain Text - 3.3 KB - Apr 3, 2025 - 0 Downloads SHA-256: 603a4277d97852919d98f7de99310dc6dc94d4bd392149ee4cb916ded2f6ce13 Figure 13 o: Weighted intensity vs Kinetic energy	Download
	pi(0,0)_57eV_singleorbital.txt Weighted_Intensity/ Plain Text - 3.4 KB - Apr 3, 2025 - 0 Downloads SHA-256: c92907a35b95ace9e3e769a30cf330f1b0b3e09057485c28317200b694638ba9 Figure 13 o: Weighted intensity vs Kinetic energy	Download

Citation Metadata

Dataset Persistent ID	doi:10.26165/JUELICH-DATA/NHQKSJ
Publication Date	2025-04-03
Title	Data used in: Tomographic identification of all molecular orbitals in a wide binding-energy range
Author	Anja Haags (Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany) - ORCID: 0000-0001-9117-8805 Dominik Brandstetter (Institute of Physics, NAWI Graz, University of Graz, 8010 Graz, Austria) - ORCID: 0000-0002-0434-1289 Xiaosheng Yang (Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany) - ORCID: 0000-0002-7632-0401 Larissa Egger (Institute of Physics, NAWI Graz, University of Graz, 8010 Graz, Austria) - ORCID: 0000-0001-6723-9110 Hans Kirschner (Physikalisch-Technische Bundesanstalt (PTB), 10587 Berlin, Germany) - ORCID: 0000-0003-0489-928X Alexander Gottwald (Physikalisch-Technische Bundesanstalt (PTB), 10587 Berlin, Germany) - ORCID: 0000-0003-2810-7419 Mathias Richter (Physikalisch-Technische Bundesanstalt (PTB), 10587 Berlin, Germany) - ORCID: 0000-0001-8252-8869 Georg Koller (Institute of Physics, NAWI Graz, University of Graz, 8010 Graz, Austria) - ORCID: 0000-0001-7741-2394 François C. Bocquet (Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany) - ORCID: 0000-0002-9471-4439 Christian Wagner (Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany) - ORCID: 0000-0002-2117-6289 Michael G. Ramsey (Institute of Physics, NAWI Graz, University of Graz, 8010 Graz, Austria) - ORCID: 0000-0003-0523-1994 Serguei Soubatch (Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany) - ORCID: 0000-0002-1455-0260 Peter Puschnig (Institute of Physics, NAWI Graz, University of Graz, 8010 Graz, Austria) - ORCID: 0000-0002-8057-7795 F. Stefan Tautz (Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany) - ORCID: 0000-0003-3583-2379
Contact	Use email button above to contact. Subach, Sergey (Forschungszentrum Jülich)
Description	We provide here the raw data used to produce Figures and Tables in 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, "Tomographic identification of all molecular orbitals in a wide binding-energy range" Physical Review B 111, 165402 (2025), DOI: 10.1103/PhysRevB.111.165402
Subject	Chemistry; Physics
Related Publication	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, "Tomographic identification of all molecular orbitals in a wide binding-energy range" Physical Review B 111, 165402 (2025), DOI: 10.1103/PhysRevB.111.165402 doi: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.111.165402
Grant Information	Austrian Science Fund (FWF): I3731 Deutsche Forschungsgemeinschaft (DFG): Po 2226/2-1 Deutsche Forschungsgemeinschaft (DFG): 223848855-SFB 1083 Deutsche Forschungsgemeinschaft (DFG): Ri 804/8-1 European Research Council (ERC): Synergy Grant Orbital Cinema (101071259) European Research Council (ERC): ERC-StG 757634 CM3
Depositor	Subach, Sergey
Deposit Date	2025-03-13

FZJ Metadata

Institute	PGI-3
PoF IV topic	Quantum Nanoscience (POF4-5213)

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