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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Jan-2021 | /Optimizations MECP1-Co-ppy-SCF3-s-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | LANL2DZ 6-31G* GENECP | -1749.01063360; Eh | |||
 | 3-Feb-2021 | /CO-frequencies frq-Cu(100)-5x2-8CO-2T6B-80ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -264.32591214; eV | |||
 | 3-Feb-2021 | /CO-frequencies frq-Cu(100)-4x2-6CO-2T4B-75ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -205.51430979; eV | |||
 | 3-Feb-2021 | /CO-frequencies frq-Cu(100)-4x2-6CO-4T2B-75ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -205.52273320; eV | |||
 | 28-Jan-2021 | /Optimizations Co-ppySCF3-2+-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G* GENECP | -1748.66376086; Eh | |||
 | 3-Feb-2021 | /CO-frequencies frq-Cu(100)-5x2-8CO-4T4B-80ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -264.34145869; eV | |||
 | 28-Jan-2021 | /Optimizations TS3-+2-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | LANL2DZ 6-31G* GENECP | -1748.60651583; Eh | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m5-m-ZnZrOx-vac-s-16 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -432.58164200; eV | |||
 | 5-May-2020 | 4R-red-OCCO-site-12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1871.37814433; eV | |||
 | 3-Feb-2021 | /CO-frequencies frq-Cu(100)-5x2-8CO-6T2B-80ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -264.40851360; eV |
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- 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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