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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Aug-2020 | /NEB NEB-Cu(100)-OCCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.19039861; eV | |||
 | 1-Mar-2022 | NEB-1-5 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -867.16617301; eV | |||
 | 17-Jul-2019 | NEB2_Mn | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -770.622388; eV | |||
 | 17-Jul-2019 | NEB_1 | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -755.849571; eV | |||
 | 17-Jul-2019 | NEB_1_Mn | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -757.706483; eV | |||
 | 17-Jul-2019 | NEB_2 | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -768.977867; eV | |||
 | 17-Jul-2019 | NEB_O_N2O | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -756.020035; eV | |||
 | 23-Jan-2017 | NEB_of_2-prop-2en-1-ol_on_AuNP-SPO | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4479.18656473; eV | |||
 | 23-Jan-2017 | NEB_of_2-propanol_on_AuNP-SPO | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4487.49890839; eV | |||
 | 6-Apr-2017 | NEB_of_H2_on_PtNP-HHDMA-w | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -5773.04879662; eV | |||
 | 23-Jan-2017 | NEB_of_propanal_on_AuNP-SPO | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4479.18656473; eV | |||
 | 13-Dec-2016 | negativemodel_A | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | negativemodel_B | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | negativemodel_C | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | negativemodel_CH3COO | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | negativemodel_CO3 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | negativemodel_D | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | negativemodel_E | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | negativemodel_F | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | negativemodel_H2PO2 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - |