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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-och3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -329.575267419; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-br_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -284.986919098; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-nhcho_6311+Gd_ch2cl2_1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | - | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Ir-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1097.63142612; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Ru-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1098.68687880; eV | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-f_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -371.661365983; Eh | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Ni-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1094.68174079; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Pd-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1093.88662379; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Pd-1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1093.99827425; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Ag-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1090.72936654; eV |
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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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