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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jul-2023 | pristine-3xN6-Ru-4xN6-6.77_11 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1968.35731765; eV | |||
 | 1-Jul-2023 | pristine-3xN6-pristine-4xN6-6.06_09 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1958.33073056; eV | |||
 | 1-Jul-2023 | pristine-4xN6-pristine-4xN6-6.51_15 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1947.67639075; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/110 C4H10N2_11 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -274.58097995; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/110 C4H10N2_21 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -582.03708241; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/110 C4H10N2_20 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -582.78943474; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/110 C2H5NO_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -304.19660711; eV | |||
 | 25-Jun-2024 | /Intermediates/Au/110 C4H9NO_4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -306.37727971; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/110 C3H6S_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -410.34518417; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/110 C3H6 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -232.92010206; 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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