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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/W W11O40-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -17.38762363; Eh | |||
 | 6-Sep-2024 | /B3LYP/PMo P01Mo03O13-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2621-2521 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2214-2113 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 26-Aug-2024 | geom101_nox2_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1182.0199338; Eh | |||
 | 9-May-2024 | /Cu/BS2/NHC_CF3 B5 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -5579.0636679; Eh | |||
 | 9-May-2024 | /Cu/BS2/NHC_CF3 B4 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -5578.9696868; Eh | |||
 | 9-May-2024 | /Cu/BS2/NHC OATS | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -4983.2192573; Eh | |||
 | 9-May-2024 | /Cu/BS2/NHC TMTS | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -2429.9240937; Eh | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2122-2021 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - |
Results 72631-72640 of 104157 (Search time: 0.05 seconds).
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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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