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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Mar-2021 | /Molybdenum/Mo3O10_7H Mo3O10_7H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 27-Jun-2023 | SP_prodC-Z | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -959.8440852; Eh | |||
 | 2-Mar-2021 | /Molybdenum/Mo5O17_1H Mo5O17_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo1O4_0H Mo1O4_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 29-Jul-2021 | V05O16_2H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 1-Oct-2021 | Cu_atfms_CO2 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | TZVP | -3843.79426857; Eh | |||
 | 29-Jul-2021 | i211101+i100101-i311102+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -158.42989513; eV | |||
 | 2-Mar-2021 | /Molybdenum/Mo36O128_34H Mo36O128_34H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 29-Jul-2021 | Ta6O19_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.01670878; Eh | |||
 | 29-Jul-2021 | Ta2O7_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.28872224; 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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