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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Aug-2025 | /dft_calculations/electrostatic_field/weak_field moved_0_0588 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5362232993; Eh | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/weak_field moved_-1_26 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5236646045; Eh | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/weak_field moved_0_353 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5280910614; Eh | |||
| 13-Aug-2025 | /dft_calculations/electrostatic_field/weak_field moved_-1_71 | Bro-Jørgensen, William | - | Single point | DFT | def2-SVP | -989.5212631525; Eh | |||
| 13-Aug-2025 | /md_trajectories/5e-7 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
 | 11-Sep-2025 | Anthra-CH2SMe-Isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1493.08395566; Eh | |||
 | 11-Sep-2025 | Anthra-PhSMe-Isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1876.51837698; Eh | |||
 | 11-Sep-2025 | Phen-PhSMe-cation-Junction | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 11-Sep-2025 | Phen-CH2SMe-Junction | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 11-Sep-2025 | Anthra-CH2SMe-Junction | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
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