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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-C2O4-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -559.62966298; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CO3-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -368.37567028; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-C2O4-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -559.99887121; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuHCO3-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -565.05809443; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CO3-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -368.25943671; eV | |||
 | 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 |
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- 817 Density functional calculations
- 817 Green fuels
- 817 Hubbard
- 817 Nickel
- 817 Polarization
- 816 Electrochemical Fischer–Tropsch
- 816 Nickel oxide
- 693 Copper
- 693 Electric field
- 693 Electrochemistry
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- 1510 DFT