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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-OH-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -514.94297034; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-CuOH-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -181.49323380; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-2CuCO3-4-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -214.25009762; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-2CuCO3-5-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -227.59579922; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-2CuCO3-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -196.24607498; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-CuCO-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.91228304; eV | |||
 | 17-Jul-2022 | /intermediates Cu(100)-6x6-CuOOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -559.55109053; eV | |||
 | 7-Feb-2022 | /energy-references gas-H2O | Dattila, Federico | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -14.21877278; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CuOCHO-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -392.55959728; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CuHCO3-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -399.87355325; eV |
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- 1510 Electrochemical CO₂ reduction
- 818 Hubbard
- 817 Density functional calculations
- 817 Green fuels
- 817 Nickel
- 817 Polarization
- 816 Electrochemical Fischer–Tropsch
- 816 Nickel oxide
- 694 Copper
- 694 Electrochemistry
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- 1511 DFT