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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 InPd2(010)-H-hollow3Pd1In-sub | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -233.40506172; eV | |||
![]() | 6-Jun-2021 | /redCO2 InPd2(010)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -229.59830414; eV | |||
![]() | 6-Jun-2021 | /redCO2 InPd(110)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -145.33000743; 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 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 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 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 InPd2(010)-COOH-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.18618930; eV | |||
![]() | 6-Jun-2021 | /redCO2 InPd2(010)-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -255.56707676; eV |
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