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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | Odes-CuₘOₙ-site-14-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1918.55041469; eV | |||
 | 5-May-2020 | 6L-red-OCCO-site-9 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1859.24605896; eV | |||
 | 28-Jan-2021 | /Optimizations Co-ppySCF3-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G* GENECP | -1748.96966337; Eh | |||
 | 28-Jan-2021 | /Optimizations TS1-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | LANL2DZ 6-31G* GENECP | -1748.96733843; Eh | |||
 | 28-Jan-2021 | /Optimizations TS1-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | LANL2DZ 6-31G* GENECP | -1748.96058500; Eh | |||
 | 28-Nov-2020 | /Solid_Surface Co-O_Surface_ISLS | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -698.38925767; eV | |||
 | 28-Nov-2020 | /Solid_Surface Co-Cl_Surface | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -696.18387592; eV | |||
 | 28-Nov-2020 | /Solid_Surface Co-OOH_Surface | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -708.03724249; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-17-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1903.25649900; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ-site-18-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1903.25649900; eV |
Results 18011-18020 of 103529 (Search time: 0.011 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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