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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Aug-2025 | NBBN-Coronene | Ahmed, Raka | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 13-Aug-2025 | NBBN-Coronene-Isolated | Ahmed, Raka | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2339.32571650; Eh | |||
 | 17-Jan-2025 | /nep/1e-5 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
 | 17-Jan-2025 | /nep/1e-6 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
 | 17-Jan-2025 | /nep/1e-7 run_90 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
 | 17-Jan-2025 | /nep/1e-8 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
 | 17-Jan-2025 | /nep/1e-9 run_22 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Geometry optimization | - | - | - | |||
 | 27-Apr-2023 | Ni-7aGNR | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 29-Oct-2024 | NPN | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 29-Oct-2024 | NPN-2H | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 29-Oct-2024 | NPN-H | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 16-Jun-2021 | nte | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -425.858897945; Eh | |||
 | 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 |