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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-T-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.28509987; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-c5sqrt2xsqrt2-3CO-T-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.55496610; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-6x2-10CO-6T4B-el-0_60 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.98277858; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-5x2-8CO-4T4B-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -264.99103202; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-5x2-8CO-2T6B-el-0_60 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -265.73552689; eV | |||
 | 12-Mar-2021 | /electric-field Cu(100)-5x2-8CO-4T4B-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -265.30229318; 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 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-2-CO(2) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.25103912; eV | |||
 | 7-Feb-2022 | /energy-references gas-CO2 | Dattila, Federico | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -22.96215586; eV | |||
 | 12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOt-3-CO(2) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.22466758; eV |
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- 1914 Heterogeneous catalysis
- 1745 Electrochemical CO₂ reduction
- 1062 Electrochemistry
- 989 Nickel
- 964 Ruthenium
- 952 C-C coupling
- 949 Electric field
- 924 Adsorption
- 924 Biomass
- 924 Cadmium
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