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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_159 disp_159 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.60226068; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_009 disp_009 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61234878; eV | |||
![]() | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_021 disp_021 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61138335; eV | |||
| 20-Feb-2024 | /CsSnX3/CsSnI3/Tetragonal PBEsol-SOC-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -36.02394252; eV | ||||
| 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-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/MASnI3/Cubic PBEsol-SOC | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -53.46969193; eV |
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- 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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