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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-Cu2CO-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -561.43582350; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-Cu2CO-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -561.38017274; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-Cu2CO-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -561.72349434; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-Cu2CO-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -561.26392787; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-Cu2CO-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -561.28261909; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuOH-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -555.72577871; eV | ||||
15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CO-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -520.01170900; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CO-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -519.53567786; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-OCHO-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -531.45338073; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-HCO3-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -538.65586936; eV |
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