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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Sep-2025 | Anthra-PhSMe-Isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1876.51837698; Eh | |||
 | 26-Mar-2026 | Isolated product and Wide-band transmission | Rask, Laust; Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Mar-2026 | TS-trans geometry and transmission | Rask, Laust; Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Single point | GGAPBE | - | - | - | - | - |
 | 17-May-2025 | 1BIMipr33 | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 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 | |||
 | 11-Sep-2025 | Phen-PhSMe-isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1909.79330621; Eh | |||
 | 7-Nov-2025 | Diphenalenyl | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -999.582248761; Eh | |||
 | 7-Nov-2025 | Heptauthrene | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -1075.75326148; Eh | |||
 | 7-Nov-2025 | Triangulene_ | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -844.901280255; Eh | |||
 | 7-Nov-2025 | C12 | Leitherer, Susanne | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -462.832618084; Eh |
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