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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jan-2024 | Ti_Int3_2S | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_Int3_2O | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_Int5 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_Int4 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Zr_Int1 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_Int3 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_TS3 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 13-Apr-2023 | /hydride-formation PdMLPt(111)-(3x3)-K-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -337.96512502; eV | |||
 | 13-Apr-2023 | /redCO2 Cu(100)-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -161.68825024; eV | |||
 | 26-Mar-2024 | SP_L3A1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -2174.1043189; Eh |
Results 47301-47310 of 104079 (Search time: 0.028 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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