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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)-6x6-2CO-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -545.87391553; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CO-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -546.05396775; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-C2O4-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -559.90117032; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CO-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -546.34255317; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-C2O4-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -559.70038981; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2OH-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -360.25570956; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-C2O4-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -559.60995914; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2CO-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -369.58391496; eV | |||
 | 15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-OH-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -514.94297034; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-C2O4-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -559.75934249; eV |
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- 1914 Heterogeneous catalysis
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- 1062 Electrochemistry
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- 949 Electric field
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