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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Mar-2021 | /electric-field Cu(100)-c5sqrt2xsqrt2-3CO-BT-el-0_60 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -235.21678458; eV | |||
 | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-B-U-1_50-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.46746016; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-6x2-10CO-6T4B-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.08406632; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-6x2-10CO-4T6B-el-0_60 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.97520447; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-4x2-6CO-4T2B-el-0_60 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -206.61102714; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-5x2-8CO-2T6B-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -264.97138471; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-5x2-8CO-2T6B-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -265.28115416; eV | |||
 | 7-Feb-2022 | /energy-references gas-C12H8N2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -154.01890333; eV | |||
 | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-B-U-1_25-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.60648704; eV | |||
 | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-B-U-1_25-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.56707903; eV |
Results 2631-2640 of 5040 (Search time: 0.018 seconds).
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Subject
- 3878 Electrochemical CO₂ reduction
- 2401 Explicit solvation
- 2127 Hubbard
- 1670 Copper
- 1534 Heterogeneous catalysis
- 1495 Alkali cation
- 1463 Bader analysis
- 1334 Ab initio molecular dynamics
- 1326 Gold
- 1325 Cation
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Date issued
- 1 2020
Method
- 5039 DFT