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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/Nb Nb06O19-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -8.89453860; Eh | |||
 | 26-Aug-2024 | geom16_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -535.0323357; Eh | |||
| 26-Aug-2024 | geom5_LLT_w5 | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -382.1493794; Eh | |||
 | 18-Jun-2024 | /Transition_states/Rh/111 2425-2325 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Rh/111 2423-2321 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Rh/111 2224-2121 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_146 disp_146 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61409838; eV | |||
 | 30-Apr-2024 | Complex-1j | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -2923.9258426; Eh | |||
 | 30-Apr-2024 | B1-1a | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | DEF2TZVP | -1982.8859895; Eh | |||
 | 30-Apr-2024 | HFIPanion1 | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -789.3500988; Eh |
Results 74201-74210 of 104126 (Search time: 0.044 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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