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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Aug-2020 | /AIMD 4R-red-500-final | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | - | |||
 | 15-Aug-2020 | /AIMD 4R-red-300-R-final | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1795.73036397; eV | |||
 | 15-Aug-2020 | /AIMD 4R-red-500-R-final | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1788.59312355; eV | |||
 | 15-Aug-2020 | /AIMD 4R-ox-U-initial | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1030.45955670; eV | |||
 | 29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Nd-CO2-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1421.49270515; eV | |||
 | 29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Mg-CO2-AIMD-it-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1420.19071210; eV | |||
 | 29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Li-H2O-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1417.66572430; eV | |||
 | 29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Nd-CO2-AIMD-it-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1422.08746070; eV | |||
 | 29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Nd-CO2-AIMD-it-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1421.98856093; eV | |||
 | 29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-H-H2O-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1416.95721609; eV |
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