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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 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 | |||
 | 24-Jul-2020 | Mo1O4_2H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo1O4_1H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo1O4_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - |
Results 5121-5130 of 104124 (Search time: 0.005 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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