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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Feb-2024 | /VS_negative SC_6x6 | Bianchi, Michele Giovanni | QuantumEspresso; 6.8 | Geometry optimization | VDW-DF2-B86R | NORMCONS | -95879.577008; eV | |||
 | 5-Feb-2024 | /VS_negative SC_7x7 | Bianchi, Michele Giovanni | QuantumEspresso; 6.8 | Single point | VDW-DF2-B86R | NORMCONS | -130612.946916; eV | |||
 | 5-Feb-2024 | /N2_VS_neutral SC_6x6 | Bianchi, Michele Giovanni | QuantumEspresso; 6.8 | Geometry optimization | VDW-DF2-B86R | NORMCONS | -96445.797103; eV | |||
 | 5-Feb-2024 | /N2_VS_negative SC_6x6 | Bianchi, Michele Giovanni | QuantumEspresso; 6.8 | Geometry optimization | VDW-DF2-B86R | NORMCONS | -96444.741342; eV | |||
 | 5-Feb-2024 | /N2_VS_negative SC_5x5 | Bianchi, Michele Giovanni | QuantumEspresso; 6.8 | Single point | VDW-DF2-B86R | NORMCONS | -67055.085606; eV | |||
 | 5-Feb-2024 | /N2_VS_negative SC_7x7 | Bianchi, Michele Giovanni | QuantumEspresso; 6.8 | Single point | VDW-DF2-B86R | NORMCONS | -131178.119692; eV | |||
 | 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 |
Results 51-60 of 190 (Search time: 0.002 seconds).