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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/Mo Mo08O26-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 6-Sep-2024 | /PBE/Mo Mo07O24-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Cd/0001 2315-2202+0111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Cd/0001 2111-2101+0011 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 26-Jul-2024 | /Ni_111_adat CO_1 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -952.61714890; eV | |||
 | 26-Jul-2024 | /Ni_111_adat CO | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -952.61714890; eV | |||
 | 6-Sep-2024 | /M06L/Nb H5O2 | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 9-May-2024 | /Pd/BS2/NHC A3 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -1149.0665874; Eh | |||
 | 9-May-2024 | /Pd/BS2/NHC A1 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -3238.8994813; Eh | |||
 | 9-May-2024 | /Pd/BS2/NHC A2 | Jover Modrego, Jesús | Gaussian; 09; AS64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -3238.9405428; 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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