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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuHCO3-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -565.10096791; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuOCHO-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -558.35263354; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuHCO3-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -564.96840390; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuOCHO-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -558.10167492; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuHCO3-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -564.95493089; eV | |||
 | 15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-2OH-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -526.02608785; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CO-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -520.06570820; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CO-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -519.77726226; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CO-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -519.60059800; eV | |||
 | 15-Feb-2022 | /intermediates Cu(111)-6x6-Cu(phen) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -823.61079531; eV |
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Subject
- 2102 Hubbard
- 2019 Explicit solvation
- 1745 Copper
- 1645 Heterogeneous catalysis
- 1510 Bader analysis
- 1390 Cation
- 1353 Ab initio calculations
- 1353 Ab initio molecular dynamics
- 1326 Gold
- 1325 Water molecules
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Method
- 4163 DFT