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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Jun-2024 | /Conformers_of_2_and_3/QuantumEspresso 2_Open_2 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -6391.287842; eV | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/QuantumEspresso 3_Open_2 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -6580.045222; eV | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/QuantumEspresso 2_Open_3 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -6391.293040; eV | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/QuantumEspresso 3_Closed_2 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -6579.667283; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 2_sO3C3O3 | Dietrich, Fabian | QuantumEspresso; 6.8 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -129776.066467; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 2_sO3C3C3 | Dietrich, Fabian | QuantumEspresso; 6.8 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -129775.404028; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 2_sO1C1O1 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -129775.571808; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 3_sC4C4C4 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -130330.856550; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 3_sO1O1O1 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -130343.356815; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 3_sO2O2O2 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -130342.944206; eV |
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- 134 Fulgides
- 134 Lithium Ion Batteries
- 134 Smart Surfaces
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- 134 SLA PW PBX PBC