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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-CO3-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -544.02058548; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-CO3-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -544.32192055; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-Cu2OH-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -561.00646264; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-Cu2OH-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -560.98510407; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-CuH-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -559.30010670; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-CuH-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -558.59518222; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-CuH-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -558.71319638; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-CuH-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -558.94156089; 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 |
Results 1911-1920 of 4163 (Search time: 0.002 seconds).
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Subject
- 2102 Hubbard
- 2019 Explicit solvation
- 1745 Copper
- 1645 Heterogeneous catalysis
- 1510 Bader analysis
- 1390 Cation
- 1353 Ab initio calculations
- 1353 Ab initio molecular dynamics
- 1326 Gold
- 1325 Water molecules
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Method
- 4163 DFT