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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-May-2025 | 1BIMipr33 | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 17-May-2025 | 1BIMme33 | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 17-May-2025 | 1IMme33 | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 17-May-2025 | 1NIMme33 | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 17-May-2025 | 2BIMipr33 | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 17-May-2025 | 2BIMme33 | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 17-May-2025 | 2IMme33 | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 17-May-2025 | 2NIMme33 | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 5-Aug-2021 | 8cum_11me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -423.316809905; Eh | |||
 | 5-Aug-2021 | 8cum_me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -423.316672783; Eh | |||
 | 17-Jan-2023 | 8cumulene | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -455.409368652; Eh | |||
 | 27-Apr-2023 | Ag-aGNR | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 27-Apr-2023 | Al-aGNR | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 16-Jun-2021 | allene_linked6 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -233.090165977; Eh | |||
 | 16-Jun-2021 | allene_linked7 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -272.374654367; Eh | |||
 | 16-Jun-2021 | allene_linked8 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -311.655565865; Eh | |||
 | 16-Jun-2021 | allene_linked9 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -350.923801596; Eh | |||
 | 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-CH2SMe-Junction | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 11-Sep-2025 | Anthra-PhSMe-Isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1876.51837698; Eh |