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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_Closed_4 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -6390.743832; eV | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/QuantumEspresso 2_Closed_3 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -6390.947031; eV | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/QuantumEspresso 2_Closed_1 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -6390.875804; eV | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/QuantumEspresso 2_Open_1 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -6391.365896; eV | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/QuantumEspresso 2_Closed_2 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -6390.867110; 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_sO2 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -117179.918066; 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_sC1 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -117179.896884; eV | |||
 | 7-Jun-2024 | /Adsorption_1_molecule 3_sO3 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -117180.039118; eV |
Results 91-100 of 134 (Search time: 0.001 seconds).