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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-CO3-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -534.13853796; eV | ||||
15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-OH-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -514.75516010; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuHCO3-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -565.27762192; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuHCO3-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -565.61492933; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CO3-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -368.22117370; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CO3-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -534.03872664; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-2CuCO3-1-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -604.39620511; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-Clean-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -514.51889922; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-O-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -521.07404460; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-H-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -518.09207488; eV |
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