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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom51_nox_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -934.9635179; Eh | |||
| 26-Aug-2024 | geom0_nox_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1164.2942305; Eh | |||
 | 6-Sep-2024 | /M06L/V V07O21-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Cd/0001 1311-1301+0011 | 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 1011-1001+0011 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
| 26-Aug-2024 | geom51_nox2_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1105.5740711; Eh | |||
| 26-Aug-2024 | geom153_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -535.0212752; Eh | |||
 | 6-Sep-2024 | /PBE/Mo Mo05O22-7H | Buils, Jordi | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 6-Sep-2024 | /PBE/Mo Mo05O17-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Cd/0001 2321-2221 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - |
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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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