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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2020 | Mo7O24_2H_PBE0 | Petrus, Enric | ADF; 2019 | Frequencies | PBE0 == Not Default == | TZP | - | |||
 | 24-Jul-2020 | Mo2O7_1H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -2.77991088; Eh | |||
 | 24-Jul-2020 | Mo7O24_1H_PBE0 | Petrus, Enric | ADF; 2019 | Frequencies | PBE0 == Not Default == | TZP | - | |||
 | 24-Jul-2020 | Mo8O26_1H_PBE0 | Petrus, Enric | ADF; 2019 | Frequencies | PBE0 == Not Default == | TZP | - | |||
 | 24-Jul-2020 | Mo1O4_1H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -1.65433331; Eh | |||
 | 24-Jul-2020 | Mo7O24_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo1O4_2H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -1.62516135; Eh | |||
 | 24-Jul-2020 | Mo5O16_0H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -6.13627574; Eh | |||
 | 24-Jul-2020 | 2H2O_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -1.02900002; Eh | |||
 | 24-Jul-2020 | H5O2_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -0.98457151; Eh |
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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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