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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 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 | |||
![]() | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-B-U-1_75-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.20752153; eV | |||
![]() | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-6l-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 | - | -102.27622611; eV | |||
![]() | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-6l-CO-B-U-1_50-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -102.05660515; eV | |||
![]() | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-6l-CO-T-U-1_50-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -102.00717804; eV | |||
![]() | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-B-U-1_75-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.32787768; eV | |||
![]() | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-6l-CO-T-U-1_50-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -102.09249392; eV | |||
![]() | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-B-U-2_00-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.02880016; eV | |||
![]() | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-T-U-2_00-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.15932904; eV | |||
![]() | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-T-U-2_00-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -70.98823438; eV |
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Subject
- 221 Copper
- 221 C₂₊ products
- 221 Electrochemical CO₂ reduction
- 221 Raman spectroscopy
- 221 Vibrational spectroscopy
- 220 Electric field
- 220 Hubbard