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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-May-2023 | /References CO | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -14.78034918; eV | |||
 | 14-Nov-2023 | /CO-adsorptions CO-Pt-MnO-conf2-frq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Frequencies | DFT | - | -3693.23284594; eV | |||
 | 14-Nov-2023 | /CO-adsorptions CO-Pt-MnO-conf1-frq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Frequencies | DFT | - | -3686.57490756; eV | |||
 | 14-Nov-2023 | /CO-adsorptions CO-Pt-MnO-conf1 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -3686.57484271; eV | |||
 | 14-Nov-2023 | /CO-adsorptions CO-Pt-MnO-conf3-frq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Frequencies | DFT | - | -3693.12971346; eV | |||
 | 14-Nov-2023 | /CO-adsorptions CO-Pt-MnO-conf2 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -3693.23285628; eV | |||
 | 14-Nov-2023 | /CO-adsorptions CO-Pt-MnO-conf3 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -3693.12520917; eV | |||
 | 14-Nov-2023 | /CO-adsorptions CO-Pt-MnO-conf4-frq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Frequencies | DFT | - | -3692.34180947; eV | |||
 | 14-Nov-2023 | /CO-adsorptions CO-Pt-MnO-conf5-frq | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -3692.77930296; eV | |||
 | 14-Nov-2023 | /CO-adsorptions CO-Pt-MnO-conf4 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -3692.34176620; eV |
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