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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Dec-2021 | /redCO2 SnO2(110)-Sn(100)-AS-2-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1082.74198127; eV | |||
 | 10-Dec-2021 | /redCO2 SnO(001)-Sn(100)-AS-2-HCOO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1152.67971438; eV | |||
 | 10-Dec-2021 | /redCO2 SnO(001)-Sn(100)-AS-1-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1128.72700169; eV | |||
 | 10-Dec-2021 | /redCO2 SnO2(110)-Sn(100)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1067.80505143; eV | |||
 | 12-Aug-2021 | /XPS XPS-Cu(111)-3Sn-ref | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -193.77453737; eV | |||
 | 10-Dec-2021 | /redCO2 SnO2(110)-Sn(100)-AS-1-HCOO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1094.59047661; eV | |||
 | 10-Dec-2021 | /redCO2 SnO2(110)-Sn(100)-AS-3-HCOO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1094.59549634; eV | |||
 | 10-Dec-2021 | /redCO2 SnO2(110)-Sn(100)-AS-2-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1070.42503967; eV | |||
 | 10-Dec-2021 | /redCO2 SnO(001)-Sn(100)-AS-2-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1140.73024937; eV | |||
 | 10-Dec-2021 | /redCO2 SnO(001)-Sn(100)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1125.76872502; eV |
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