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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(111)-6x6-CuH-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -558.59590443; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-2CuCO3-1-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -604.29794364; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-2CuCO3-1-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -603.98836556; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-2CuCO3-2-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -588.84456792; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-2CuC2O4-2-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -605.56103029; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-2CuC2O4-2-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -605.50360963; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-Cu2OH-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -550.81440227; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-Cu2OH-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -550.72980046; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-Cu2OH-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -550.70535825; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-Cu2CO-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -562.14526614; eV |
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