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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20-Feb-2024 | /CsSnX3/CsSnI3/Cubic PBEsol | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -16.14216383; eV | ||||
| 20-Feb-2024 | /MASnX3/MASnI3/Cubic PBEsol | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -53.02345942; eV | ||||
| 20-Feb-2024 | /CsSnX3/CsSnI3/Orthorhombic PBEsol-SOC-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -72.40566558; eV | ||||
| 20-Feb-2024 | /FASnX3/FASnI3/Tetragonal_P4_mbm PBEsol-SOC | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -117.44366512; eV | ||||
| 20-Feb-2024 | /CsSnX3/CsSnI3/Tetragonal PBEsol-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -34.91427129; eV | ||||
| 20-Feb-2024 | /MASnX3/MASnCl3/Rhombohedral PBEsol-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -55.91237141; eV | ||||
| 20-Feb-2024 | /CsSnX3/CsSnI3/Tetragonal PBE-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -33.42663185; eV | ||||
| 20-Feb-2024 | /MASnX3/MASnCl3/Rhombohedral PBEsol | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 10:02:23) complex | Geometry optimization | DFT | - | -55.87149725; eV | ||||
| 20-Feb-2024 | /FASnX3/FASnI3/Tetragonal_P4_mbm PBEsol | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -116.57319282; eV | ||||
| 20-Feb-2024 | /FASnX3/FASnI3/Cubic PBEsol-SOC-HSE06 | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -68.47777202; eV |
Results 4271-4280 of 101953 (Search time: 0.006 seconds).
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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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