Browsing by Subject Fulgides
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Jun-2024 | /Adsorption_1_molecule 2_sC1 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -116990.790210; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 2_sC2 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -116990.889119; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 2_sC3 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -116990.667455; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 2_sC4 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -116990.541797; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 2_sO1 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -116991.212388; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 2_sO2 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -116991.135866; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 2_sO3 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -116991.274793; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 2_sO4 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -116991.417643; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 3_sC1 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -117179.896884; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 3_sC2 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -117179.772761; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 3_sC3 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -117179.451095; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 3_sC4 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -117179.379662; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 3_sO1 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -117179.997016; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 3_sO2 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -117179.918066; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 3_sO3 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -117180.039118; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 3_sO4 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -117180.380948; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 2_sC1C1C1 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -129773.508078; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 2_sC2C2C2 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -129771.333743; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 2_sC3C3C3 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -129773.474065; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 2_sC4C4C4 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -129761.608183; eV |