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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Dec-2016 | /intermediateds 12_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -664.07555789; eV | |||
 | 1-Dec-2016 | /intermediateds 26_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -649.26914407; eV | |||
 | 1-Dec-2016 | /intermediateds 24_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -656.83607038; eV | |||
 | 1-Dec-2016 | /intermediateds 28_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -656.39517799; eV | |||
 | 24-Jul-2020 | Mo8O26_1H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -10.43745892; Eh | |||
 | 24-Jul-2020 | Mo8O26_2H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -10.39215182; Eh | |||
 | 24-Jul-2020 | 2H2O_B3LYP | Petrus, Enric | ADF; 2019 | Geometry optimization | B3LYP | TZP | -1.27517524; Eh | |||
 | 24-Jul-2020 | H5O2_B3LYP | Petrus, Enric | ADF; 2019 | Geometry optimization | B3LYP | TZP | -1.24967493; Eh | |||
 | 24-Jul-2020 | H2O_B3LYP | Petrus, Enric | ADF; 2019 | Geometry optimization | B3LYP | TZP | -0.63444550; Eh | |||
 | 24-Jul-2020 | H3O_B3LYP | Petrus, Enric | ADF; 2019 | Geometry optimization | B3LYP | TZP | -0.59189990; Eh |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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