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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-CObCOt-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.00987121; eV | ||||
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-CObCOb-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.12266558; eV | ||||
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-CObCOb-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.11985325; eV | ||||
23-Jan-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-Clean | Dattila, Federico | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -320.44132838; eV | ||||
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-CObCOt-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.04463471; eV | ||||
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-CObCOb-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.12617866; eV | ||||
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-COtCOt-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.96070415; eV | ||||
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-COtCOt-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.01555108; eV | ||||
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-COtCOt-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.96048493; eV | ||||
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-OCCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.20217034; eV |
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- 915 C-C coupling
- 915 Copper
- 915 Electrochemical CO₂ reduction
- 915 Raman spectroscopy
- 685 C₂ products
- 685 Surface strain
- 230 C₂₊ products
- 221 Nudged Elastic Band
- 220 Electric field
- 220 Hubbard
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- 915 DFT