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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2021 | V05O14_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.06931977; Eh | |||
 | 29-Jul-2021 | V01O4_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.85877485; Eh | |||
 | 29-Jul-2021 | V01O4_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.83716855; Eh | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_28_31_32_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.70012417; eV | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_28_30_32_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.44227471; eV | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_28_29_34_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.26843762; eV | |||
 | 29-Jul-2021 | Ta10O28_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -13.29731154; Eh | |||
 | 29-Jul-2021 | TaO3_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.29054807; Eh | |||
 | 19-Aug-2021 | oxides-IrO2-hcl | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -688.26439188; eV | |||
 | 19-Aug-2021 | epo2-Pt-Cl3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2028.22676361; eV |
Results 23521-23530 of 101944 (Search time: 0.016 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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