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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jun-2020 | i232103 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -168.28514103; eV | ||||
30-Jun-2020 | i221101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -157.27443271; eV | ||||
30-Jun-2020 | i222201 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -165.62558247; eV | ||||
30-Jun-2020 | i222101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -163.36329577; eV | ||||
30-Jun-2020 | i222103 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -163.47660440; eV | ||||
30-Jun-2020 | i221104 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -157.31774784; eV | ||||
30-Jun-2020 | i230101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -154.34446487; eV | ||||
30-Jun-2020 | i232104 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -167.80482999; eV | ||||
30-Jun-2020 | i222202 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -165.14025701; eV | ||||
30-Jun-2020 | i222105 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -164.27033187; eV |
Results 21-30 of 1557 (Search time: 0.002 seconds).
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Subject
- 1507 propylene
- 860 Electrochemistry
- 860 Heterogeneous electrocatalysis
- 860 Kinetics
- 647 1-propanol
- 647 automated generation
Calculation type
- 910 Geometry optimization
- 647 Frequencies
Method
- 1557 DFT