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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28-Nov-2017 | ss-AuPt-0111 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -193.13752077; eV | ||||
| 28-Nov-2017 | ss-AuRh-0111 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -201.86873937; eV | ||||
| 28-Nov-2017 | ss-OsRh-0011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -475.34942959; eV | ||||
| 28-Nov-2017 | ss-AuPt-0011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -188.35231703; eV | ||||
| 28-Nov-2017 | ss-OsPt-0011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -457.18052782; eV | ||||
| 6-Aug-2020 | /opt/intermediates/Ir/CHF fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -323.30732077; eV | ||||
![]() | 1-Sep-2023 | HFIPanion | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -789.3752272; Eh | |||
| 28-Nov-2017 | ol-RhZn-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -299.55545605; eV | ||||
| 28-Nov-2017 | ol-RuAg-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -377.64429953; eV | ||||
| 28-Nov-2017 | ol-PdCd-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -223.49233868; eV |
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- 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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