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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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/Surface Co-6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1096.58890854; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Surface Rh-5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1096.55912523; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Surface Ru-5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1098.61173535; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Surface Ag-6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1090.47444803; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Subsurface Co-1 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1096.16713971; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CHCH2CH2CH3-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -427.11203379; eV | |||
 | 18-Feb-2021 | /ORCA_DLPNO/2_butanol TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.55252750; Eh | |||
 | 18-Feb-2021 | /ORCA_DLPNO/2_butanol Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62457220; Eh | |||
 | 18-Feb-2021 | /ORCA_DLPNO/2_butanol Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76439232; Eh |
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