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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2022 | /benchmark-defects-OH Ni(711)-OCCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -339.97988668; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH Ni(711)-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.19611269; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH Ni(711)-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -320.60537910; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH Ni(711)-CHCH2CH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.59072558; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH Ni(711)-CH2-C(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.09705746; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH Ni(711)-CH2-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.13239535; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH Ni(711)-CH-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -348.01113872; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH Ni(711)-OCCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -336.32669338; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH Ni(711)-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -334.75046646; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH Ni(711)-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -323.70421461; eV |
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