Browsing by Author Rask, Laust
Showing results 1 to 9 of 9
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Mar-2026 | B2Azo start geometry for electric field calculation | Rask, Laust; Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | 6-311G(D,P) | -2260.37969564; Eh | |||
 | 26-Mar-2026 | Cis start geometry for electric field calculation | Rask, Laust; Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | 6-311G(D,P) | -1447.56313661; Eh | |||
 | 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 | - | - | - | - | - |
 | 26-Mar-2026 | Trans start geometry + energies and dipoles over electric field | Rask, Laust; Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | 6-311G(D,P) | -1447.58966683; Eh | |||
 | 26-Mar-2026 | TS-cis geometry and transmission | Rask, Laust; Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Single point | GGAPBE | - | - | - | - | - |
 | 26-Mar-2026 | TS-Product geometry and transmission | Rask, Laust; Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Single point | GGAPBE | - | - | - | - | - |
 | 26-Mar-2026 | TS-trans geometry and transmission | Rask, Laust; Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Single point | GGAPBE | - | - | - | - | - |