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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2023 | octatetraene | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -421.091013063; Eh | |||
 | 5-Aug-2021 | pbe0_8cum_me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D,P) | -423.321370526; Eh | |||
 | 16-Jun-2021 | pde | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -271.076336150; Eh | |||
 | 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-CH2SMe-Junction | 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-cation-Junction | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 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-Junction | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 29-Oct-2024 | PNP | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 29-Oct-2024 | PNP-2H | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 29-Oct-2024 | PNP-H | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 13-Aug-2025 | Pristine-Coronene | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 13-Aug-2025 | Pristine-Coronene-isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2332.48765920; Eh | |||
 | 26-Jun-2024 | /push_sequence 1 | Bro-Jørgensen, William | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /push_sequence 10 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /push_sequence 2 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /push_sequence 3 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /push_sequence 4 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /push_sequence 5 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |