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Collection hits:
| Collection Name |
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| (Anti)aromatic-molecular-wires |
| au_thiol_interface |
| Azobenzene |
| BN-work |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Nov-2025 | 1QN | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 16-Jan-2025 | /eam/1e-6 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
| 3-Nov-2025 | 2HQN | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
| 3-Nov-2025 | 2QN | Ahmed, Raka | 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 | 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 |
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