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Collection hits:
| Collection Name |
|---|
| (Anti)aromatic-molecular-wires |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | - | - | - | - | - |
 | 11-Sep-2025 | Phen-PhSMe-Junction | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 11-Sep-2025 | Anthra-PhSMe-Junction | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 11-Sep-2025 | Phen-CH2SMe-Isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1526.36996806; Eh | |||
 | 11-Sep-2025 | Phen-PhSMe-isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1909.79330621; Eh | |||
 | 11-Sep-2025 | Phen-PhSMe-Cation-Isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-311G(D,P) | -1909.58475771; Eh |
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