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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /PBE/V V01O04-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.78624723; Eh | |||
 | 6-Sep-2024 | /PBE/V V01O04-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.83556153; Eh | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2421-2412+0011 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 6-Sep-2024 | /BP86/Nb Nb03O10-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/Nb H6O3 | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /PBE/V H5O2 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 26-Aug-2024 | geom56_aa_A_LLT_631Gd | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G(D) | -6869.8056475; Eh | |||
| 26-Aug-2024 | geom163_nox_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -858.519267; Eh | |||
| 26-Aug-2024 | geom56_aa_A_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G | -6868.30846385; Eh | |||
| 26-Aug-2024 | geom27_nox_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1011.4098621; 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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