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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2015 | /Butylamine/Reactants/Butylamine Butylamine | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -213.733449361; Eh | |||
 | 31-Jul-2015 | /Butylamine/Reactants/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -76.4148457802; Eh | |||
 | 28-May-2022 | /Ea-CO-CO-coupling-K+-cation Cu(100)-4x4-CO-CO-K+ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -363.26740292; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-subsurf-t-ZnZrOx-1vac m4-t-ZnZrOx-vac-s-13 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.53599686; eV | |||
 | 30-Jan-2019 | /Gas_Opt/B3LYP/FC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311G** | -1679.8273796; Eh | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSdiss_MTDA2_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1672.62284798; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSmethoxy_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1712.02089150; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSmethoxy_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1264.05476600; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeMC4_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1264.23053219; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeMC4_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1348.75110413; 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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