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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 3_Open_4 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -6580.112655; eV | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/QuantumEspresso 3_Open_3 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -6580.116762; 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_sC4 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -116990.541797; eV | |||
 | 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_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_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_3_molecules 2_sO4O4O4 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -129770.098398; eV |
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- 134 SLA PW PBX PBC