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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 5-Nov-2018 | _withPt_static_F_F2nad | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -174.56949911; eV | ||||
| 5-Nov-2018 | _CN_1_5 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -183.94472228; eV | ||||
| 5-Nov-2018 | _F_3_5 | Fako, Edvin | vasp; 5.3.3; 18Dez12 (build Mar 26 2013 14:08:17) complex | Single point | DFT | - | -174.20664704; eV | ||||
| 8-May-2019 | /CoN4 CoN4-CO2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -672.86715602; eV | ||||
| 5-Nov-2018 | _withoutyPt_static_OH_OH2vedle | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -185.19033420; eV | ||||
| 9-Nov-2018 | /noDisp/complexes sin-bpinauph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -732.9702207; Eh | ||||
| 5-Nov-2018 | _withoutyPt_static_CN_CN1nad | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -180.90996150; eV | ||||
| 5-Nov-2018 | _withPt_static_H_H2nad | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -174.24102216; eV | ||||
| 5-Nov-2018 | _withPt_static_F_F1nad | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -172.15827614; eV | ||||
| 9-Nov-2018 | /noDisp/complexes sin-h2k_new | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -29.3266957; Eh |
Results 22701-22710 of 103529 (Search time: 0.013 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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