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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Aug-2022 | HCCO_adsorbate | Shin, Seung-Jae | QuantumEspresso; 6.3 | Single point | SLA PW PBX PBC | PAW | -157635.181158; eV | |||
 | 31-Aug-2022 | COCO_adsorbate | Shin, Seung-Jae | QuantumEspresso; 6.3 | Single point | SLA PW PBX PBC | PAW | -158186.318784; eV | |||
 | 31-Aug-2022 | COOH_adsorbate | Shin, Seung-Jae | QuantumEspresso; 6.3 | Single point | SLA PW PBX PBC | PAW | -157953.437627; eV | |||
 | 31-Aug-2022 | HCCH2_adsorbate | Shin, Seung-Jae | QuantumEspresso; 6.3 | Single point | SLA PW PBX PBC | PAW | -157100.398730; eV | |||
 | 31-Aug-2022 | Cu_bare_surface | Shin, Seung-Jae | QuantumEspresso; 6.3 | Single point | SLA PW PBX PBC | PAW | -156551.516807; eV | |||
 | 31-Aug-2022 | COH_adsorbate | Shin, Seung-Jae | QuantumEspresso; 6.3 | Single point | SLA PW PBX PBC | PAW | -157385.047609; eV | |||
 | 5-Feb-2024 | /O2_pristine_neutral SC_6x6 | Bianchi, Michele Giovanni | QuantumEspresso; 6.8 | Geometry optimization | VDW-DF2-B86R | NORMCONS | -97080.624438; eV | |||
 | 5-Feb-2024 | /O2_VS_negative SC_5x5 | Bianchi, Michele Giovanni | QuantumEspresso; 6.8 | Single point | VDW-DF2-B86R | NORMCONS | -67386.483696; 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 |
Results 31-40 of 56 (Search time: 0.001 seconds).