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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-May-2024 | /Phosphomolybdates P01Mo05O19-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -7.80132090; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P00Mo06O21-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -8.89895087; Eh | |||
 | 26-Aug-2024 | geom0_nox2_w4_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -952.722843452; Eh | |||
| 26-Aug-2024 | geom50_nox_w5_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -705.6453886; Eh | |||
 | 6-Sep-2024 | /M06L/V V05O14-0H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /PBE/Mo Mo04O13-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Cd/0001 2323-2221 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 27-Jul-2024 | /Ni_211/TS TS_COH__C+OH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -652.20086755; eV | |||
 | 13-May-2024 | /Phosphomolybdates P02Mo05O23-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -9.53603174; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P01Mo12O40-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -16.28846235; 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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