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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 Cu(711)-1x6-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -353.79932761; eV | |||
 | 15-Feb-2022 | /intermediates Cu(711)-1x6-2H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -345.27687133; eV | |||
 | 15-Feb-2022 | /intermediates Cu(111)-6x6-CO3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -544.03344750; eV | |||
 | 15-Feb-2022 | /intermediates Cu(711)-1x6-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -338.02853088; eV | |||
 | 15-Feb-2022 | /intermediates Cu(100)-6x6-Cu(phen) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -813.09168053; eV | |||
 | 15-Feb-2022 | /intermediates Cu(100)-6x6-CuH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -548.19928954; eV | |||
 | 15-Feb-2022 | /intermediates Cu(111)-6x6-phen | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -824.32979112; eV | |||
 | 15-Feb-2022 | /intermediates Cu(111)-6x6-2OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -535.99152929; eV | |||
 | 15-Feb-2022 | /intermediates Cu(111)-6x6-2H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -521.66144182; eV | |||
 | 15-Feb-2022 | /intermediates Cu(111)-6x6-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -530.19689618; eV |
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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