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Jülich DATA (Forschungszentrum Jülich GmbH)
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Unknown - 13.6 KB - SHA-256: bf643ddcc159fbf345b1ca323532a1d00eb18d72221a0563e236c1cf389c5ad0
Unknown - 13.6 KB - SHA-256: ecd8d65de6b899d9482def400a6d7e581dff7054df50b1cd451020b1d5087109
Unknown - 13.6 KB - SHA-256: 38b940ba468d1eda5dc8f866d3a09b6a98002704574de706a49b21d159f7f096
Unknown - 13.6 KB - SHA-256: b88db597adce250ad75a8387504a52ce27c0601ea490da29978e7d67651d8154
Unknown - 13.6 KB - SHA-256: 91d866d3ef97306c901b73580687c7d2e8e6a1e701de5ba6c31a71433a26f9e7
Unknown - 67.7 KB - SHA-256: 7e24de36d12d5e36dd52c62435b8501d34860f0a3cf14144917a3bbe7a45e1cf
Unknown - 32.1 MB - 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.
Unknown - 32.1 MB - 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.
Unknown - 32.1 MB - 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.
Unknown - 32.2 MB - 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 2...
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