Browsing by Author Leitherer, Susanne
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Mar-2026 | Isolated cis and Wide-band transmission | Rask, Laust; Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Mar-2026 | Isolated product and Wide-band transmission | Rask, Laust; Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Mar-2026 | Isolated trans and Wide-band transmission | Rask, Laust; Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 27-Apr-2023 | Mn-aGNR | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 20-Sep-2024 | Mol1 | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 20-Sep-2024 | Mol2 | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 20-Sep-2024 | Mol3 | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 20-Sep-2024 | Mol4 | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 27-Apr-2023 | Ni-7aGNR | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 29-Oct-2024 | NPN | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 29-Oct-2024 | NPN-2H | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 29-Oct-2024 | NPN-H | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 27-Apr-2026 | Orca B2Azo in electric field | Leitherer, Susanne | Orca; 6.1.0; RELEASE | Geometry optimization | DFT | 6-311G** | -2260.39206906021809; Eh | |||
 | 27-Apr-2026 | Orca cis file in electric field | Leitherer, Susanne | Orca; 6.1.0; RELEASE | Geometry optimization | DFT | 6-311G** | -1447.56288157588301; Eh | |||
 | 27-Apr-2026 | Orca trans structure in electric field | Leitherer, Susanne | Orca; 6.1.0; RELEASE | Geometry optimization | DFT | 6-311G** | -1447.59962294036200; Eh | |||
 | 29-Oct-2024 | PNP | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 29-Oct-2024 | PNP-2H | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 29-Oct-2024 | PNP-H | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 8-May-2026 | Prod WBA | Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 27-Apr-2023 | Sc-aGNR | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |