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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 P00Mo02O08-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -3.50313465; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P00Mo03O09-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -3.50722286; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P00Mo02O08-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -3.47339964; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P00Mo03O09-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -3.58338521; Eh | |||
 | 26-Aug-2024 | geom4_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -611.4772073; Eh | |||
 | 6-Sep-2024 | /PBE/Mo Mo01O04-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 6-Sep-2024 | /PBE/Mo Mo01O04-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Cd/0001 2422-2321 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 9-Sep-2024 | /Ni_F_Ni_1/111_001/2_layer/NEB/COCHCH3_CO+CHCH3 neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -464.37944308; eV | |||
 | 13-May-2024 | /Phosphomolybdates P00Mo02O07-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -2.92781491; 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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