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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2021 | i232101+i121101-i353108+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -189.52670451; eV | |||
 | 29-Jul-2021 | i232102+i121101-i353101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -188.73132423; eV | |||
 | 29-Jul-2021 | i240101+i111101-i351102+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -176.12973060; eV | |||
 | 12-Mar-2021 | /CO-frequencies Cu(100)-6x2-10CO-6T4B-83ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -323.89850714; eV | |||
 | 12-Mar-2021 | /CO-frequencies Cu(100)-6x2-10CO-4T6B-83ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -323.88577420; eV | |||
 | 12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-3-CO(1) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.90233759; eV | |||
 | 12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-NEB-CObCOb-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.12266558; eV | |||
 | 12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-3-CO(2) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.49656482; eV | |||
 | 12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOt-1-CO(1) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.82222028; eV | |||
 | 12-Mar-2021 | /CO-frequencies Cu(100)-6x2-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -167.89600270; eV |
Results 63371-63380 of 104471 (Search time: 0.037 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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