Browsing by Subject Indium
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-May-2021 | /bulk In-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -5.11868089; eV | |||
 | 21-May-2021 | /bulk InPd-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -8.79267384; eV | |||
 | 21-May-2021 | /bulk InPd2-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -58.27464098; eV | |||
 | 21-May-2021 | /bulk InPd3-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -80.34400707; eV | |||
 | 21-May-2021 | /bulk Pd-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -20.88002932; eV | |||
 | 21-May-2021 | /bulk Pd90In10-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -164.41647696; eV | |||
 | 21-May-2021 | /bulk Pd98In2-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -249.68442691; eV | |||
 | 6-Jun-2021 | /redCO2 In(001)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -113.52104661; 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 In(001)-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -139.54776688; 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 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 InPd(110)-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -160.24000993; eV | |||
 | 6-Jun-2021 | /redCO2 InPd(110)-CO-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -160.98817413; eV | |||
 | 6-Jun-2021 | /redCO2 InPd(110)-CO-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -160.98815801; eV | |||
 | 6-Jun-2021 | /redCO2 InPd(110)-CO-hollow | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -160.20523132; 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 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 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)-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -148.50123907; eV |