Browsing by Subject Fulgides
Showing results 21 to 40 of 209
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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_3_molecules 2_sO1C1C1 | Dietrich, Fabian | QuantumEspresso; 7.0 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -129774.673863; 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 2_sO1O1O1 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -129776.952262; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 2_sO2O2O2 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -129776.536685; 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_sO3C3O3 | Dietrich, Fabian | QuantumEspresso; 6.8 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -129776.066467; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 2_sO3O3O3 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -129776.807382; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 2_sO4O4O4 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -129770.098398; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 3_sC1C1C1 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -130340.318991; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 3_sC3C3C3 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -130340.039669; 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_sO1C1C1 | Dietrich, Fabian | QuantumEspresso; 6.8 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -130341.474539; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 3_sO1C1O1 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -130342.394197; 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 | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 3_sO3C3C3 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -130342.014984; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 3_sO3C3O3 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -130341.665570; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 3_sO3O3O3 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -130343.287876; eV | |||
 | 7-Jun-2024 | /Adsorption_3_molecules 3_sO4O4O4 | Dietrich, Fabian | QuantumEspresso; 6.3 | Geometry optimization | SLA PW PBX PBC | Ultrasoft | -130312.369960; eV | |||
 | 7-Jun-2024 | /Conformers_of_2_and_3/Orca 2_Closed_1_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1294.93332693; Eh |