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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20-Feb-2024 | /FASnX3/FASnI3/Orthorhombic_Amm2 PBEsol-SOC | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -117.10468374; eV | ||||
| 20-Feb-2024 | /CsSnX3/CsSnBr3/Cubic PBE-SOC-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -19.07981542; eV | ||||
| 20-Feb-2024 | /MASnX3/MASnCl3/Monoclinic PBEsol | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 10:02:23) complex | Geometry optimization | DFT | - | -111.60407960; eV | ||||
| 20-Feb-2024 | /CsSnX3/CsSnBr3/Cubic PBEsol-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -17.02415488; eV | ||||
| 20-Feb-2024 | /MASnX3/MASnBr3/Cubic PBEsol-SOC | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -54.76275499; eV | ||||
| 20-Feb-2024 | /MASnX3/MASnCl3/Monoclinic PBEsol-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | - | ||||
| 20-Feb-2024 | /MASnX3/MASnBr3/Cubic PBEsol | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -54.63997399; eV | ||||
| 20-Feb-2024 | /CsSnX3/CsSnI3/Cubic PBE | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -14.03187827; eV | ||||
| 20-Feb-2024 | /CsSnX3/CsSnBr3/Tetragonal PBEsol-SOC-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -79.21859409; eV | ||||
| 20-Feb-2024 | /CsSnX3/CsSnBr3/Tetragonal PBE-SOC-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -76.40197596; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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