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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20-Feb-2024 | /MASnX3/MASnBr3/Orthorhombic PBEsol-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -109.50349884; eV | ||||
| 20-Feb-2024 | /MASnX3/MASnBr3/Orthorhombic PBEsol | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Geometry optimization | DFT | - | -109.24434968; 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 | /CsSnX3/CsSnBr3/Cubic PBE-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -18.82872549; eV | ||||
| 20-Feb-2024 | /FASnX3/FASnI3/Orthorhombic_Imm2 PBEsol | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -466.30136064; eV | ||||
| 20-Feb-2024 | /MASnX3/MASnBr3/Cubic PBEsol-SOC-HSE06 | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -63.86680521; 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/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 | /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 | /FASnX3/FASnI3/Tetragonal_P4bm PBEsol-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 10:02:23) complex | Single point | DFT | - | -234.89140561; 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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