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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 30-Jun-2020 | i441106 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -182.46143877; eV | |||
![]() | 30-Jun-2020 | i44111b | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -181.64409269; eV | |||
![]() | 5-May-2020 | 4R-red-2-CO-site-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1872.66141577; eV | |||
![]() | 5-May-2020 | Odes-freq-site-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1841.87115533; eV | |||
![]() | 6-Aug-2020 | /opt/intermediates/Ir/CH2Cl2 lesser | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -327.78988724; eV | |||
![]() | 30-Jun-2020 | i44111e | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -181.98429327; eV | |||
![]() | 30-Jun-2020 | i44110a | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -182.82244613; eV | |||
![]() | 30-Jun-2020 | i441116 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -182.71468179; eV | |||
![]() | 30-Jun-2020 | i441103 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -181.43058702; eV | |||
![]() | 30-Jun-2020 | i441107 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -182.40772972; eV |
Results 12551-12560 of 59696 (Search time: 0.01 seconds).
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Subject
- 10526 Heterogeneous catalysis
- 8877 Transition metals
- 8599 Adsorption
- 6838 Transition states
- 4163 Electrochemical CO₂ reduction
- 3464 Carbon
- 3031 Pyridinic
- 3031 Pyrrolic
- 3021 Graphene
- 3021 Single Atom Catalyst
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Date issued
- 1 2025