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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 6-Jun-2021 | /redCO2 InPd3(100)-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -327.68881103; eV | |||
![]() | 6-Jun-2021 | /redCO2 InPd(110)-CO-hollow-sub-In | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -160.15958222; eV | |||
![]() | 6-Jun-2021 | /redCO2 InPd3(100)-CO-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -328.01301094; eV | |||
![]() | 6-Jun-2021 | /redCO2 InPd2(010)-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -246.06647932; eV | |||
![]() | 6-Jun-2021 | /redCO2 InPd(110)-COOH-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -171.67522151; eV | |||
![]() | 6-Jun-2021 | /redCO2 InPd(110)-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -171.11414017; eV | |||
![]() | 6-Jun-2021 | /redCO2 InPd2(010)-CO-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -245.77441481; eV | |||
![]() | 6-Jun-2021 | /redCO2 In(001)-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -116.13829155; eV | |||
![]() | 6-Jun-2021 | /redCO2 In(001)-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -128.50596859; eV | |||
![]() | 6-Jun-2021 | /redCO2 InPd2(010)-CO-hollow-sub-In | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -246.13377711; eV |
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- 102 Electrochemistry
- 102 Indium
- 102 Intermetallic compounds
- 102 Solid solutions