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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(711)-1x6-phen-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -648.14425949; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-H-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -341.65422439; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-Cu2CO-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -571.65828498; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-Cu2CO-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -571.66816435; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-CuOCHO-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -567.49457534; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-CuOCHO-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -567.39961585; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-CuOCHO-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -567.40109461; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-CuOCHO-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -567.53401231; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-CuHCO3-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -574.76683007; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-CuHCO3-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -574.72887009; 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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